(2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid

C54H83N9O13S — CID 167058853

IUPAC(2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid
SMILESCN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12
InChIInChI=1S/C54H83N9O13S/c1-31(2)39(62(11)49(70)45(53(4,5)6)60-47(68)44(56-9)54(7,8)34-29-61(10)38-21-15-14-19-33(34)38)27-32(3)46(67)59-37(52(75)76)23-24-42(65)58-36(51(73)74)20-16-17-25-57-41(64)22-13-12-18-26-63-43(66)28-40(48(63)69)77-30-35(55)50(71)72/h14-15,19,21,27,29,31,35-37,39-40,44-45,56H,12-13,16-18,20,22-26,28,30,55H2,1-11H3,(H,57,64)(H,58,65)(H,59,67)(H,60,68)(H,71,72)(H,73,74)(H,75,76)/b32-27+/t35-,36-,37+,39+,40?,44+,45?/m0/s1
InChIKeyYWIASLIEMUJIGL-PKDYMPPLSA-N
MW1098.37 g/mol
LogP3.04
Rot. Bonds32

About (2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid

(2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid (PubChem CID 167058853) has the molecular formula C54H83N9O13S and a molecular weight of 1098.37 g/mol. Its IUPAC name is (2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid
PubChem CID167058853
Molecular FormulaC54H83N9O13S
Molecular Weight1098.37 g/mol
Exact Mass1097.58
IUPAC Name(2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid
SMILESCN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12
InChIInChI=1S/C54H83N9O13S/c1-31(2)39(62(11)49(70)45(53(4,5)6)60-47(68)44(56-9)54(7,8)34-29-61(10)38-21-15-14-19-33(34)38)27-32(3)46(67)59-37(52(75)76)23-24-42(65)58-36(51(73)74)20-16-17-25-57-41(64)22-13-12-18-26-63-43(66)28-40(48(63)69)77-30-35(55)50(71)72/h14-15,19,21,27,29,31,35-37,39-40,44-45,56H,12-13,16-18,20,22-26,28,30,55H2,1-11H3,(H,57,64)(H,58,65)(H,59,67)(H,60,68)(H,71,72)(H,73,74)(H,75,76)/b32-27+/t35-,36-,37+,39+,40?,44+,45?/m0/s1
InChIKeyYWIASLIEMUJIGL-PKDYMPPLSA-N
XLogP3.04
TPSA328.97 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.37
LogP ≤ 53.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[(2S)-2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid
CID 167058640
(2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid
CID 167058641
(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid
CID 167058687
(2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid
CID 167058864
(2R)-6-amino-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid
CID 155042886
(2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid
CID 164762377
(2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid
CID 165052081
(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid
CID 167058763
(2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid
CID 164745414
(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid
CID 167137424
(E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 167137536
3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid
CID 175012936

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid (CID 167058853) is (2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.
What is the InChIKey of (2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid?
The InChIKey is YWIASLIEMUJIGL-PKDYMPPLSA-N. The full InChI is InChI=1S/C54H83N9O13S/c1-31(2)39(62(11)49(70)45(53(4,5)6)60-47(68)44(56-9)54(7,8)34-29-61(10)38-21-15-14-19-33(34)38)27-32(3)46(67)59-37(52(75)76)23-24-42(65)58-36(51(73)74)20-16-17-25-57-41(64)22-13-12-18-26-63-43(66)28-40(48(63)69)77-30-35(55)50(71)72/h14-15,19,21,27,29,31,35-37,39-40,44-45,56H,12-13,16-18,20,22-26,28,30,55H2,1-11H3,(H,57,64)(H,58,65)(H,59,67)(H,60,68)(H,71,72)(H,73,74)(H,75,76)/b32-27+/t35-,36-,37+,39+,40?,44+,45?/m0/s1.
What are the key properties of (2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid?
(2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid has a molecular weight of 1098.37 g/mol, XLogP of 3.04, 32 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 167058853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).