(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid

(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid (PubChem CID 167691390) has the molecular formula C92H130N10O28S and a molecular weight of 1856.16 g/mol. Its IUPAC name is (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid.

Molecular Properties

Compound Name	(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid
PubChem CID	167691390
Molecular Formula	C92H130N10O28S
Molecular Weight	1856.16 g/mol
Exact Mass	1854.88
IUPAC Name	(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H](CO)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CNC(=O)C(CCC(=O)O)CC(=O)CSCC(=O)CCCN1C(=O)c2ccncc2C1=O)[C@@H](C)O)[C@@H](C)O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@H](C)CCCCN
InChI	InChI=1S/C92H130N10O28S/c1-10-52(6)83(79(115)38-59(33-57-21-24-63(107)25-22-57)86(124)97-71(31-50(2)3)75(111)36-60(40-81(118)119)85(123)96-53(7)17-14-15-28-93)101-88(126)62(46-103)39-76(112)72(32-51(4)5)98-87(125)61(41-82(120)121)37-77(113)74(47-104)100-90(128)69(55(9)106)43-78(114)73(34-56-18-12-11-13-19-56)99-89(127)68(54(8)105)42-65(109)44-95-84(122)58(23-26-80(116)117)35-66(110)49-131-48-64(108)20-16-30-102-91(129)67-27-29-94-45-70(67)92(102)130/h11-13,18-19,21-22,24-25,27,29,45,50-55,58-62,68-69,71-74,83,103-107H,10,14-17,20,23,26,28,30-44,46-49,93H2,1-9H3,(H,95,122)(H,96,123)(H,97,124)(H,98,125)(H,99,127)(H,100,128)(H,101,126)(H,116,117)(H,118,119)(H,120,121)/t52-,53+,54+,55+,58?,59+,60-,61-,62-,68-,69-,71-,72-,73-,74-,83-/m0/s1
InChIKey	VJBICENRXXGGCE-NSYOAMDTSA-N
XLogP	2.85
TPSA	629.60 Å²
H-Bond Donors	16
H-Bond Acceptors	28
Rotatable Bonds	67
Heavy Atoms	131
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.16
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Analyze (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid?

The IUPAC name of (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid (CID 167691390) is (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid.

What is the SMILES notation for (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid?

The canonical SMILES for (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CO)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CNC(=O)C(CCC(=O)O)CC(=O)CSCC(=O)CCCN1C(=O)c2ccncc2C1=O)[C@@H](C)O)[C@@H](C)O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@H](C)CCCCN.

What is the InChIKey of (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid?

The InChIKey is VJBICENRXXGGCE-NSYOAMDTSA-N. The full InChI is InChI=1S/C92H130N10O28S/c1-10-52(6)83(79(115)38-59(33-57-21-24-63(107)25-22-57)86(124)97-71(31-50(2)3)75(111)36-60(40-81(118)119)85(123)96-53(7)17-14-15-28-93)101-88(126)62(46-103)39-76(112)72(32-51(4)5)98-87(125)61(41-82(120)121)37-77(113)74(47-104)100-90(128)69(55(9)106)43-78(114)73(34-56-18-12-11-13-19-56)99-89(127)68(54(8)105)42-65(109)44-95-84(122)58(23-26-80(116)117)35-66(110)49-131-48-64(108)20-16-30-102-91(129)67-27-29-94-45-70(67)92(102)130/h11-13,18-19,21-22,24-25,27,29,45,50-55,58-62,68-69,71-74,83,103-107H,10,14-17,20,23,26,28,30-44,46-49,93H2,1-9H3,(H,95,122)(H,96,123)(H,97,124)(H,98,125)(H,99,127)(H,100,128)(H,101,126)(H,116,117)(H,118,119)(H,120,121)/t52-,53+,54+,55+,58?,59+,60-,61-,62-,68-,69-,71-,72-,73-,74-,83-/m0/s1.

What are the key properties of (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid?

Where does this data come from?

All data for (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 167691390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).