(4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid

(4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid (PubChem CID 159578750) has the molecular formula C113H151N25O28 and a molecular weight of 2307.60 g/mol. Its IUPAC name is (4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name	(4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid
PubChem CID	159578750
Molecular Formula	C113H151N25O28
Molecular Weight	2307.60 g/mol
Exact Mass	2306.12
IUPAC Name	(4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid
SMILES	[H]/N=C(\N)CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC
InChI	InChI=1S/C113H151N25O28/c1-5-61(3)97(110(163)124-59-96(150)151)135-106(159)85(51-67-55-120-76-23-11-8-20-73(67)76)131-102(155)80(40-43-95(148)149)127-99(152)65(34-42-94(146)147)49-71(142)57-122-100(153)78(26-15-16-44-114)125-93(145)58-123-109(162)88-27-17-45-137(88)113(166)89-28-18-46-138(89)112(165)81(39-41-91(118)143)129-101(154)79(25-13-14-29-90(116)117)128-111(164)98(62(4)6-2)136-107(160)86(52-68-56-121-77-24-12-9-21-74(68)77)133-108(161)87(60-139)134-105(158)84(50-66-54-119-75-22-10-7-19-72(66)75)132-104(157)83(48-64-32-37-70(141)38-33-64)130-103(156)82(126-92(144)53-115)47-63-30-35-69(140)36-31-63/h7-12,19-24,30-33,35-38,54-56,61-62,65,78-89,97-98,119-121,139-141H,5-6,13-18,25-29,34,39-53,57-60,114-115H2,1-4H3,(H3,116,117)(H2,118,143)(H,122,153)(H,123,162)(H,124,163)(H,125,145)(H,126,144)(H,127,152)(H,128,164)(H,129,154)(H,130,156)(H,131,155)(H,132,157)(H,133,161)(H,134,158)(H,135,159)(H,136,160)(H,146,147)(H,148,149)(H,150,151)/t61-,62-,65+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,97-,98-/m0/s1
InChIKey	MISWIFIFHWUGTF-YKFQQAHUSA-N
XLogP	-1.47
TPSA	859.15 Å²
H-Bond Donors	29
H-Bond Acceptors	28
Rotatable Bonds	69
Heavy Atoms	166
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2307.60
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid?

The IUPAC name of (4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid (CID 159578750) is (4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid.

What is the SMILES notation for (4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid?

The canonical SMILES for (4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid is [H]/N=C(\N)CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC.

What is the InChIKey of (4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid?

The InChIKey is MISWIFIFHWUGTF-YKFQQAHUSA-N. The full InChI is InChI=1S/C113H151N25O28/c1-5-61(3)97(110(163)124-59-96(150)151)135-106(159)85(51-67-55-120-76-23-11-8-20-73(67)76)131-102(155)80(40-43-95(148)149)127-99(152)65(34-42-94(146)147)49-71(142)57-122-100(153)78(26-15-16-44-114)125-93(145)58-123-109(162)88-27-17-45-137(88)113(166)89-28-18-46-138(89)112(165)81(39-41-91(118)143)129-101(154)79(25-13-14-29-90(116)117)128-111(164)98(62(4)6-2)136-107(160)86(52-68-56-121-77-24-12-9-21-74(68)77)133-108(161)87(60-139)134-105(158)84(50-66-54-119-75-22-10-7-19-72(66)75)132-104(157)83(48-64-32-37-70(141)38-33-64)130-103(156)82(126-92(144)53-115)47-63-30-35-69(140)36-31-63/h7-12,19-24,30-33,35-38,54-56,61-62,65,78-89,97-98,119-121,139-141H,5-6,13-18,25-29,34,39-53,57-60,114-115H2,1-4H3,(H3,116,117)(H2,118,143)(H,122,153)(H,123,162)(H,124,163)(H,125,145)(H,126,144)(H,127,152)(H,128,164)(H,129,154)(H,130,156)(H,131,155)(H,132,157)(H,133,161)(H,134,158)(H,135,159)(H,136,160)(H,146,147)(H,148,149)(H,150,151)/t61-,62-,65+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,97-,98-/m0/s1.

What are the key properties of (4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid?

Where does this data come from?

All data for (4R)-7-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-7-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-7-iminoheptanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-6-oxoheptanoic acid is sourced from PubChem (CID 159578750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).