(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide — IUPAC name, SMILES, InChIKey & properties

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

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide (PubChem CID 162670203) has the molecular formula C115H177Cl2N35O23 and a molecular weight of 2488.81 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide.

Molecular Properties

Compound Name	(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide
PubChem CID	162670203
Molecular Formula	C115H177Cl2N35O23
Molecular Weight	2488.81 g/mol
Exact Mass	2486.31
IUPAC Name	(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide
SMILES	[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cccc(Cl)c2Cl)C(C)(C)C)[C@@H](C)CC)C(C)(C)C)[C@@H](C)CC)[C@H](C)O)C(N)=O)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC1=O
InChI	InChI=1S/C115H177Cl2N35O23/c1-14-61(5)87(148-109(175)91(115(11,12)13)152-106(172)88(62(6)15-2)149-108(174)90(114(8,9)10)151-93(159)69-32-23-33-70(116)86(69)117)105(171)150-89(63(7)154)107(173)142-76(41-43-83(118)155)99(165)146-81(56-68-57-128-59-135-68)104(170)143-78(52-60(3)4)101(167)147-82(58-153)94(160)130-51-45-85(157)136-71(92(119)158)34-21-22-46-129-84(156)44-42-77-100(166)144-79(54-64-28-17-16-18-29-64)103(169)145-80(55-65-39-40-66-30-19-20-31-67(66)53-65)102(168)140-75(38-27-50-134-113(126)127)97(163)138-73(36-25-48-132-111(122)123)95(161)137-72(35-24-47-131-110(120)121)96(162)139-74(98(164)141-77)37-26-49-133-112(124)125/h16-20,23,28-33,39-40,53,57,59-63,71-82,87-91,153-154H,14-15,21-22,24-27,34-38,41-52,54-56,58H2,1-13H3,(H2,118,155)(H2,119,158)(H,128,135)(H,129,156)(H,130,160)(H,136,157)(H,137,161)(H,138,163)(H,139,162)(H,140,168)(H,141,164)(H,142,173)(H,143,170)(H,144,166)(H,145,169)(H,146,165)(H,147,167)(H,148,175)(H,149,174)(H,150,171)(H,151,159)(H,152,172)(H4,120,121,131)(H4,122,123,132)(H4,124,125,133)(H4,126,127,134)/t61-,62-,63-,71-,72-,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-,87-,88-,89-,90+,91+/m0/s1
InChIKey	FRXYXBLJKBWNQV-RJOCJJSFSA-N
XLogP	-3.55
TPSA	955.82 Å²
H-Bond Donors	36
H-Bond Acceptors	28
Rotatable Bonds	65
Heavy Atoms	175
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2488.81
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	36
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 (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide (CID 162670203) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cccc(Cl)c2Cl)C(C)(C)C)[C@@H](C)CC)C(C)(C)C)[C@@H](C)CC)[C@H](C)O)C(N)=O)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC1=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide?

The InChIKey is FRXYXBLJKBWNQV-RJOCJJSFSA-N. The full InChI is InChI=1S/C115H177Cl2N35O23/c1-14-61(5)87(148-109(175)91(115(11,12)13)152-106(172)88(62(6)15-2)149-108(174)90(114(8,9)10)151-93(159)69-32-23-33-70(116)86(69)117)105(171)150-89(63(7)154)107(173)142-76(41-43-83(118)155)99(165)146-81(56-68-57-128-59-135-68)104(170)143-78(52-60(3)4)101(167)147-82(58-153)94(160)130-51-45-85(157)136-71(92(119)158)34-21-22-46-129-84(156)44-42-77-100(166)144-79(54-64-28-17-16-18-29-64)103(169)145-80(55-65-39-40-66-30-19-20-31-67(66)53-65)102(168)140-75(38-27-50-134-113(126)127)97(163)138-73(36-25-48-132-111(122)123)95(161)137-72(35-24-47-131-110(120)121)96(162)139-74(98(164)141-77)37-26-49-133-112(124)125/h16-20,23,28-33,39-40,53,57,59-63,71-82,87-91,153-154H,14-15,21-22,24-27,34-38,41-52,54-56,58H2,1-13H3,(H2,118,155)(H2,119,158)(H,128,135)(H,129,156)(H,130,160)(H,136,157)(H,137,161)(H,138,163)(H,139,162)(H,140,168)(H,141,164)(H,142,173)(H,143,170)(H,144,166)(H,145,169)(H,146,165)(H,147,167)(H,148,175)(H,149,174)(H,150,171)(H,151,159)(H,152,172)(H4,120,121,131)(H4,122,123,132)(H4,124,125,133)(H4,126,127,134)/t61-,62-,63-,71-,72-,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-,87-,88-,89-,90+,91+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide?

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide is sourced from PubChem (CID 162670203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).