(4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid

C39H51N9O15S3 — CID 137169929

IUPAC(4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid
SMILESNc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)OCCSSC[C@H](NC(=O)C(CCC=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC=O)C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIInChI=1S/C39H51N9O15S3/c40-23(6-2-14-49)33(55)43-25(9-12-29(51)52)35(57)44-24(7-3-15-50)34(56)46-27(38(61)62)19-65-64-17-16-63-30(53)13-10-26(37(59)60)45-36(58)28-11-8-21(66-28)5-1-4-20-18-22-31(42-20)47-39(41)48-32(22)54/h8,11,14-15,18,23-27H,1-7,9-10,12-13,16-17,19,40H2,(H,43,55)(H,44,57)(H,45,58)(H,46,56)(H,51,52)(H,59,60)(H,61,62)(H4,41,42,47,48,54)/t23-,24?,25-,26-,27-/m0/s1
InChIKeyFMDNVBKVBMGYPM-LQKXBMCVSA-N
MW982.09 g/mol
LogP-0.35
Rot. Bonds32

About (4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid (PubChem CID 137169929) has the molecular formula C39H51N9O15S3 and a molecular weight of 982.09 g/mol. Its IUPAC name is (4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid
PubChem CID137169929
Molecular FormulaC39H51N9O15S3
Molecular Weight982.09 g/mol
Exact Mass981.27
IUPAC Name(4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid
SMILESNc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)OCCSSC[C@H](NC(=O)C(CCC=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC=O)C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIInChI=1S/C39H51N9O15S3/c40-23(6-2-14-49)33(55)43-25(9-12-29(51)52)35(57)44-24(7-3-15-50)34(56)46-27(38(61)62)19-65-64-17-16-63-30(53)13-10-26(37(59)60)45-36(58)28-11-8-21(66-28)5-1-4-20-18-22-31(42-20)47-39(41)48-32(22)54/h8,11,14-15,18,23-27H,1-7,9-10,12-13,16-17,19,40H2,(H,43,55)(H,44,57)(H,45,58)(H,46,56)(H,51,52)(H,59,60)(H,61,62)(H4,41,42,47,48,54)/t23-,24?,25-,26-,27-/m0/s1
InChIKeyFMDNVBKVBMGYPM-LQKXBMCVSA-N
XLogP-0.35
TPSA402.32 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.09
LogP ≤ 5-0.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid (CID 137169929) is (4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid is Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)OCCSSC[C@H](NC(=O)C(CCC=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC=O)C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1.
What is the InChIKey of (4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is FMDNVBKVBMGYPM-LQKXBMCVSA-N. The full InChI is InChI=1S/C39H51N9O15S3/c40-23(6-2-14-49)33(55)43-25(9-12-29(51)52)35(57)44-24(7-3-15-50)34(56)46-27(38(61)62)19-65-64-17-16-63-30(53)13-10-26(37(59)60)45-36(58)28-11-8-21(66-28)5-1-4-20-18-22-31(42-20)47-39(41)48-32(22)54/h8,11,14-15,18,23-27H,1-7,9-10,12-13,16-17,19,40H2,(H,43,55)(H,44,57)(H,45,58)(H,46,56)(H,51,52)(H,59,60)(H,61,62)(H4,41,42,47,48,54)/t23-,24?,25-,26-,27-/m0/s1.
What are the key properties of (4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 982.09 g/mol, XLogP of -0.35, 32 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137169929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).