(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

C42H65N7O10S — CID 164762377

IUPAC(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
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O
InChIInChI=1S/C42H65N7O10S/c1-24(2)29(48(11)38(55)33(41(4,5)6)46-36(53)34(47(9)10)42(7,8)26-15-13-12-14-16-26)21-25(3)35(52)45-28(40(58)59)17-18-31(50)44-19-20-49-32(51)22-30(37(49)54)60-23-27(43)39(56)57/h12-16,21,24,27-30,33-34H,17-20,22-23,43H2,1-11H3,(H,44,50)(H,45,52)(H,46,53)(H,56,57)(H,58,59)/b25-21+/t27-,28+,29+,30?,33+,34+/m0/s1
InChIKeyMIXSMRYOHJJJNR-HJOZDBEFSA-N
MW860.09 g/mol
LogP1.59
Rot. Bonds22

About (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

(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 (PubChem CID 164762377) has the molecular formula C42H65N7O10S and a molecular weight of 860.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164762377
Molecular FormulaC42H65N7O10S
Molecular Weight860.09 g/mol
Exact Mass859.45
IUPAC Name(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
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O
InChIInChI=1S/C42H65N7O10S/c1-24(2)29(48(11)38(55)33(41(4,5)6)46-36(53)34(47(9)10)42(7,8)26-15-13-12-14-16-26)21-25(3)35(52)45-28(40(58)59)17-18-31(50)44-19-20-49-32(51)22-30(37(49)54)60-23-27(43)39(56)57/h12-16,21,24,27-30,33-34H,17-20,22-23,43H2,1-11H3,(H,44,50)(H,45,52)(H,46,53)(H,56,57)(H,58,59)/b25-21+/t27-,28+,29+,30?,33+,34+/m0/s1
InChIKeyMIXSMRYOHJJJNR-HJOZDBEFSA-N
XLogP1.59
TPSA248.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.09
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is MIXSMRYOHJJJNR-HJOZDBEFSA-N. The full InChI is InChI=1S/C42H65N7O10S/c1-24(2)29(48(11)38(55)33(41(4,5)6)46-36(53)34(47(9)10)42(7,8)26-15-13-12-14-16-26)21-25(3)35(52)45-28(40(58)59)17-18-31(50)44-19-20-49-32(51)22-30(37(49)54)60-23-27(43)39(56)57/h12-16,21,24,27-30,33-34H,17-20,22-23,43H2,1-11H3,(H,44,50)(H,45,52)(H,46,53)(H,56,57)(H,58,59)/b25-21+/t27-,28+,29+,30?,33+,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 860.09 g/mol, XLogP of 1.59, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164762377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).