N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide

C36H45N9O5S — CID 127037751

IUPACN-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1sccc1-n1cccc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C36H45N9O5S/c37-18-5-4-11-27(34(48)44-30(32(38)46)25-13-15-26(16-14-25)50-23-24-9-2-1-3-10-24)42-33(47)28(12-8-19-41-36(39)40)43-35(49)31-29(17-22-51-31)45-20-6-7-21-45/h1-3,6-7,9-10,13-17,20-22,27-28,30H,4-5,8,11-12,18-19,23,37H2,(H2,38,46)(H,42,47)(H,43,49)(H,44,48)(H4,39,40,41)/t27-,28-,30+/m0/s1
InChIKeyJNHHEPAFTQPZEK-TWLDFKIOSA-N
MW715.88 g/mol
LogP2.23
Rot. Bonds20

About N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide (PubChem CID 127037751) has the molecular formula C36H45N9O5S and a molecular weight of 715.88 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide
PubChem CID127037751
Molecular FormulaC36H45N9O5S
Molecular Weight715.88 g/mol
Exact Mass715.33
IUPAC NameN-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1sccc1-n1cccc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C36H45N9O5S/c37-18-5-4-11-27(34(48)44-30(32(38)46)25-13-15-26(16-14-25)50-23-24-9-2-1-3-10-24)42-33(47)28(12-8-19-41-36(39)40)43-35(49)31-29(17-22-51-31)45-20-6-7-21-45/h1-3,6-7,9-10,13-17,20-22,27-28,30H,4-5,8,11-12,18-19,23,37H2,(H2,38,46)(H,42,47)(H,43,49)(H,44,48)(H4,39,40,41)/t27-,28-,30+/m0/s1
InChIKeyJNHHEPAFTQPZEK-TWLDFKIOSA-N
XLogP2.23
TPSA234.97 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.88
LogP ≤ 52.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide (CID 127037751) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1sccc1-n1cccc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide?
The InChIKey is JNHHEPAFTQPZEK-TWLDFKIOSA-N. The full InChI is InChI=1S/C36H45N9O5S/c37-18-5-4-11-27(34(48)44-30(32(38)46)25-13-15-26(16-14-25)50-23-24-9-2-1-3-10-24)42-33(47)28(12-8-19-41-36(39)40)43-35(49)31-29(17-22-51-31)45-20-6-7-21-45/h1-3,6-7,9-10,13-17,20-22,27-28,30H,4-5,8,11-12,18-19,23,37H2,(H2,38,46)(H,42,47)(H,43,49)(H,44,48)(H4,39,40,41)/t27-,28-,30+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide?
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide has a molecular weight of 715.88 g/mol, XLogP of 2.23, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide is sourced from PubChem (CID 127037751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).