(4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

Name: (4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C71H99N17O19S2 — CID 118718047

IUPAC(4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O

InChIInChI=1S/C71H99N17O19S2/c1-38(2)30-49(63(99)87-54(70(106)107)34-56(73)90)79-57(91)37-78-60(96)47(22-23-58(92)93)80-66(102)52(33-41-36-77-45-15-9-8-14-43(41)45)85-65(101)51(32-40-18-20-42(89)21-19-40)84-67(103)53(35-59(94)95)86-62(98)48(25-29-109-4)81-64(100)50(31-39-12-6-5-7-13-39)83-61(97)46(16-10-26-76-71(74)75)82-68(104)55-17-11-27-88(55)69(105)44(72)24-28-108-3/h5-9,12-15,18-21,36,38,44,46-55,77,89H,10-11,16-17,22-35,37,72H2,1-4H3,(H2,73,90)(H,78,96)(H,79,91)(H,80,102)(H,81,100)(H,82,104)(H,83,97)(H,84,103)(H,85,101)(H,86,98)(H,87,99)(H,92,93)(H,94,95)(H,106,107)(H4,74,75,76)/t44-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1

InChIKeyRGOFIFHQAOWKKW-HWFADAJJSA-N

MW1558.81 g/mol

LogP-2.19

Rot. Bonds47

About (4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 118718047) has the molecular formula C71H99N17O19S2 and a molecular weight of 1558.81 g/mol. Its IUPAC name is (4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
PubChem CID	118718047
Molecular Formula	C71H99N17O19S2
Molecular Weight	1558.81 g/mol
Exact Mass	1557.67
IUPAC Name	(4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChI	InChI=1S/C71H99N17O19S2/c1-38(2)30-49(63(99)87-54(70(106)107)34-56(73)90)79-57(91)37-78-60(96)47(22-23-58(92)93)80-66(102)52(33-41-36-77-45-15-9-8-14-43(41)45)85-65(101)51(32-40-18-20-42(89)21-19-40)84-67(103)53(35-59(94)95)86-62(98)48(25-29-109-4)81-64(100)50(31-39-12-6-5-7-13-39)83-61(97)46(16-10-26-76-71(74)75)82-68(104)55-17-11-27-88(55)69(105)44(72)24-28-108-3/h5-9,12-15,18-21,36,38,44,46-55,77,89H,10-11,16-17,22-35,37,72H2,1-4H3,(H2,73,90)(H,78,96)(H,79,91)(H,80,102)(H,81,100)(H,82,104)(H,83,97)(H,84,103)(H,85,101)(H,86,98)(H,87,99)(H,92,93)(H,94,95)(H,106,107)(H4,74,75,76)/t44-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
InChIKey	RGOFIFHQAOWKKW-HWFADAJJSA-N
XLogP	-2.19
TPSA	590.24 Å²
H-Bond Donors	20
H-Bond Acceptors	20
Rotatable Bonds	47
Heavy Atoms	109
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.81
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

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 (4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 118718047) is (4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O.

What is the InChIKey of (4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is RGOFIFHQAOWKKW-HWFADAJJSA-N. The full InChI is InChI=1S/C71H99N17O19S2/c1-38(2)30-49(63(99)87-54(70(106)107)34-56(73)90)79-57(91)37-78-60(96)47(22-23-58(92)93)80-66(102)52(33-41-36-77-45-15-9-8-14-43(41)45)85-65(101)51(32-40-18-20-42(89)21-19-40)84-67(103)53(35-59(94)95)86-62(98)48(25-29-109-4)81-64(100)50(31-39-12-6-5-7-13-39)83-61(97)46(16-10-26-76-71(74)75)82-68(104)55-17-11-27-88(55)69(105)44(72)24-28-108-3/h5-9,12-15,18-21,36,38,44,46-55,77,89H,10-11,16-17,22-35,37,72H2,1-4H3,(H2,73,90)(H,78,96)(H,79,91)(H,80,102)(H,81,100)(H,82,104)(H,83,97)(H,84,103)(H,85,101)(H,86,98)(H,87,99)(H,92,93)(H,94,95)(H,106,107)(H4,74,75,76)/t44-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1.

What are the key properties of (4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118718047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).