10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide

C57H80N8O6S2 — CID 58038921

IUPAC10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCC(=O)C[C@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1c1nc(-c2ccccc2)cs1)C(C)(C)C
InChIInChI=1S/C57H80N8O6S2/c1-11-36(2)50(68)62-48(56(4,5)6)55(71)65-33-41(31-46(65)53-61-44(35-73-53)40-25-19-16-20-26-40)59-47(67)28-22-14-12-13-21-27-42(66)29-38-30-45(52-60-43(34-72-52)39-23-17-15-18-24-39)64(32-38)54(70)49(57(7,8)9)63-51(69)37(3)58-10/h15-20,23-26,34-38,41,45-46,48-49,58H,11-14,21-22,27-33H2,1-10H3,(H,59,67)(H,62,68)(H,63,69)/t36-,37+,38+,41+,45+,46+,48-,49-/m1/s1
InChIKeyKACQDNBMBQMYFH-PBVLVBABSA-N
MW1037.45 g/mol
LogP9.69
Rot. Bonds23

About 10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide

10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide (PubChem CID 58038921) has the molecular formula C57H80N8O6S2 and a molecular weight of 1037.45 g/mol. Its IUPAC name is 10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide.

Molecular Properties

Compound Name10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide
PubChem CID58038921
Molecular FormulaC57H80N8O6S2
Molecular Weight1037.45 g/mol
Exact Mass1036.56
IUPAC Name10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCC(=O)C[C@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1c1nc(-c2ccccc2)cs1)C(C)(C)C
InChIInChI=1S/C57H80N8O6S2/c1-11-36(2)50(68)62-48(56(4,5)6)55(71)65-33-41(31-46(65)53-61-44(35-73-53)40-25-19-16-20-26-40)59-47(67)28-22-14-12-13-21-27-42(66)29-38-30-45(52-60-43(34-72-52)39-23-17-15-18-24-39)64(32-38)54(70)49(57(7,8)9)63-51(69)37(3)58-10/h15-20,23-26,34-38,41,45-46,48-49,58H,11-14,21-22,27-33H2,1-10H3,(H,59,67)(H,62,68)(H,63,69)/t36-,37+,38+,41+,45+,46+,48-,49-/m1/s1
InChIKeyKACQDNBMBQMYFH-PBVLVBABSA-N
XLogP9.69
TPSA182.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.45
LogP ≤ 59.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide with MolForge

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

Launch Full Analysis

Related Compounds

Marthiapeptide A
CID 71459810
2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentanoyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 23644677
(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-21-methyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
CID 122189805
Bathiapeptide A1
CID 168273987
sanguinamide A
CID 42639974
cyclo[Ala(tBu)-Tza-D-Pro-N(PrPh)Gly-Nva(Ph)(Ph)-D-Phe]
CID 137656753
Bathiapeptide C
CID 168276649
Bathiapeptide A2
CID 168291032
Bathiapeptide B
CID 168291881
(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
CID 122189802
(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
CID 122189800
(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tris[(2S)-butan-2-yl]-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
CID 122189803

Frequently Asked Questions

What is the IUPAC name of 10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide?
The IUPAC name of 10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide (CID 58038921) is 10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide.
What is the SMILES notation for 10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide?
The canonical SMILES for 10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCC(=O)C[C@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1c1nc(-c2ccccc2)cs1)C(C)(C)C.
What is the InChIKey of 10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide?
The InChIKey is KACQDNBMBQMYFH-PBVLVBABSA-N. The full InChI is InChI=1S/C57H80N8O6S2/c1-11-36(2)50(68)62-48(56(4,5)6)55(71)65-33-41(31-46(65)53-61-44(35-73-53)40-25-19-16-20-26-40)59-47(67)28-22-14-12-13-21-27-42(66)29-38-30-45(52-60-43(34-72-52)39-23-17-15-18-24-39)64(32-38)54(70)49(57(7,8)9)63-51(69)37(3)58-10/h15-20,23-26,34-38,41,45-46,48-49,58H,11-14,21-22,27-33H2,1-10H3,(H,59,67)(H,62,68)(H,63,69)/t36-,37+,38+,41+,45+,46+,48-,49-/m1/s1.
What are the key properties of 10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide?
10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide has a molecular weight of 1037.45 g/mol, XLogP of 9.69, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide is sourced from PubChem (CID 58038921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).