2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide

C45H51N11O7S3 — CID 163107558

IUPAC2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(C)NC(=O)CNC(=O)CNC(=O)c1csc(C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)c2csc(C(Cc3ccccc3)NC(=O)CNC(=O)c3cscn3)n2)n1
InChIInChI=1S/C45H51N11O7S3/c1-25(2)14-26(3)51-38(58)19-47-37(57)18-48-42(62)35-22-65-45(55-35)33(16-29-17-46-31-13-9-8-12-30(29)31)54-40(60)27(4)52-43(63)36-23-66-44(56-36)32(15-28-10-6-5-7-11-28)53-39(59)20-49-41(61)34-21-64-24-50-34/h5-13,17,21-27,32-33,46H,14-16,18-20H2,1-4H3,(H,47,57)(H,48,62)(H,49,61)(H,51,58)(H,52,63)(H,53,59)(H,54,60)
InChIKeyBNBLCPHKNBMFQC-UHFFFAOYSA-N
MW954.17 g/mol
LogP3.98
Rot. Bonds22

About 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide

2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide (PubChem CID 163107558) has the molecular formula C45H51N11O7S3 and a molecular weight of 954.17 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide
PubChem CID163107558
Molecular FormulaC45H51N11O7S3
Molecular Weight954.17 g/mol
Exact Mass953.31
IUPAC Name2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(C)NC(=O)CNC(=O)CNC(=O)c1csc(C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)c2csc(C(Cc3ccccc3)NC(=O)CNC(=O)c3cscn3)n2)n1
InChIInChI=1S/C45H51N11O7S3/c1-25(2)14-26(3)51-38(58)19-47-37(57)18-48-42(62)35-22-65-45(55-35)33(16-29-17-46-31-13-9-8-12-30(29)31)54-40(60)27(4)52-43(63)36-23-66-44(56-36)32(15-28-10-6-5-7-11-28)53-39(59)20-49-41(61)34-21-64-24-50-34/h5-13,17,21-27,32-33,46H,14-16,18-20H2,1-4H3,(H,47,57)(H,48,62)(H,49,61)(H,51,58)(H,52,63)(H,53,59)(H,54,60)
InChIKeyBNBLCPHKNBMFQC-UHFFFAOYSA-N
XLogP3.98
TPSA258.16 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.17
LogP ≤ 53.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

Ac-Trp-Gln-Leu-Arg-thiazol-2-yl
CID 118721644
acs.jmedchem.1c00409_ST.211
CID 72708469
(6S,8aS)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338513
(6S,8aS)-2-[(2R)-2-amino-3-(1H-indol-2-yl)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44453680
Ac-Trp-Arg-Leu-Arg-thiazol-2-yl
CID 118721650
Ac-Trp-Lys-Leu-Arg-thiazol-2-yl
CID 118721653
2-(1H-indol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095485
Ac-Phe-[Orn-Pro-cha-Trp-Thi]
CID 25109748
(S)-N-(1,8-dioxo-1-(2-(2-phenyl-1H-indol-3-yl)ethylamino)nonan-2-yl)thiazole-5-carboxamide
CID 44418042
Bacillamide C
CID 24178996
Ac-2Thi-D-Phe-Arg-Trp-NH2
CID 11146896
N-(2-(1H-indol-3-yl)ethyl)-2-(phenylamino)thiazole-4-carboxamide
CID 44069541

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide (CID 163107558) is 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide is CC(C)CC(C)NC(=O)CNC(=O)CNC(=O)c1csc(C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)c2csc(C(Cc3ccccc3)NC(=O)CNC(=O)c3cscn3)n2)n1.
What is the InChIKey of 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BNBLCPHKNBMFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N11O7S3/c1-25(2)14-26(3)51-38(58)19-47-37(57)18-48-42(62)35-22-65-45(55-35)33(16-29-17-46-31-13-9-8-12-30(29)31)54-40(60)27(4)52-43(63)36-23-66-44(56-36)32(15-28-10-6-5-7-11-28)53-39(59)20-49-41(61)34-21-64-24-50-34/h5-13,17,21-27,32-33,46H,14-16,18-20H2,1-4H3,(H,47,57)(H,48,62)(H,49,61)(H,51,58)(H,52,63)(H,53,59)(H,54,60).
What are the key properties of 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 954.17 g/mol, XLogP of 3.98, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163107558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).