N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide

C51H78N8O7S — CID 131978664

IUPACN-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nc(C(=O)NCCc2ccc(N)cc2)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C51H78N8O7S/c1-13-33(6)45(58(10)51(64)43(31(2)3)56-49(63)44(32(4)5)57(8)9)41(65-11)29-42(60)59-27-17-20-40(59)46(66-12)34(7)47(61)54-38(28-36-18-15-14-16-19-36)50-55-39(30-67-50)48(62)53-26-25-35-21-23-37(52)24-22-35/h14-16,18-19,21-24,30-34,38,40-41,43-46H,13,17,20,25-29,52H2,1-12H3,(H,53,62)(H,54,61)(H,56,63)/t33-,34+,38-,40-,41+,43-,44-,45-,46+/m0/s1
InChIKeyHQTOWTYNDOWOLW-JEXQOLMDSA-N
MW947.30 g/mol
LogP5.75
Rot. Bonds25

About N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide

N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide (PubChem CID 131978664) has the molecular formula C51H78N8O7S and a molecular weight of 947.30 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide
PubChem CID131978664
Molecular FormulaC51H78N8O7S
Molecular Weight947.30 g/mol
Exact Mass946.57
IUPAC NameN-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nc(C(=O)NCCc2ccc(N)cc2)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C51H78N8O7S/c1-13-33(6)45(58(10)51(64)43(31(2)3)56-49(63)44(32(4)5)57(8)9)41(65-11)29-42(60)59-27-17-20-40(59)46(66-12)34(7)47(61)54-38(28-36-18-15-14-16-19-36)50-55-39(30-67-50)48(62)53-26-25-35-21-23-37(52)24-22-35/h14-16,18-19,21-24,30-34,38,40-41,43-46H,13,17,20,25-29,52H2,1-12H3,(H,53,62)(H,54,61)(H,56,63)/t33-,34+,38-,40-,41+,43-,44-,45-,46+/m0/s1
InChIKeyHQTOWTYNDOWOLW-JEXQOLMDSA-N
XLogP5.75
TPSA188.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.30
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide (CID 131978664) is N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nc(C(=O)NCCc2ccc(N)cc2)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HQTOWTYNDOWOLW-JEXQOLMDSA-N. The full InChI is InChI=1S/C51H78N8O7S/c1-13-33(6)45(58(10)51(64)43(31(2)3)56-49(63)44(32(4)5)57(8)9)41(65-11)29-42(60)59-27-17-20-40(59)46(66-12)34(7)47(61)54-38(28-36-18-15-14-16-19-36)50-55-39(30-67-50)48(62)53-26-25-35-21-23-37(52)24-22-35/h14-16,18-19,21-24,30-34,38,40-41,43-46H,13,17,20,25-29,52H2,1-12H3,(H,53,62)(H,54,61)(H,56,63)/t33-,34+,38-,40-,41+,43-,44-,45-,46+/m0/s1.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide?
N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 947.30 g/mol, XLogP of 5.75, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 131978664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).