N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide

C32H43N9O6S — CID 127038504

IUPACN-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide
SMILESCOc1cccc(COc2ccc([C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c3nccs3)C(N)=O)cc2)c1
InChIInChI=1S/C32H43N9O6S/c1-46-23-7-4-6-20(18-23)19-47-22-12-10-21(11-13-22)26(27(34)42)41-29(44)24(8-2-3-14-33)39-28(43)25(9-5-15-38-32(35)36)40-30(45)31-37-16-17-48-31/h4,6-7,10-13,16-18,24-26H,2-3,5,8-9,14-15,19,33H2,1H3,(H2,34,42)(H,39,43)(H,40,45)(H,41,44)(H4,35,36,38)/t24-,25-,26+/m0/s1
InChIKeyYRVYGSNRSYLLEW-KKUQBAQOSA-N
MW681.82 g/mol
LogP0.84
Rot. Bonds20

About N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide (PubChem CID 127038504) has the molecular formula C32H43N9O6S and a molecular weight of 681.82 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide
PubChem CID127038504
Molecular FormulaC32H43N9O6S
Molecular Weight681.82 g/mol
Exact Mass681.31
IUPAC NameN-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide
SMILESCOc1cccc(COc2ccc([C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c3nccs3)C(N)=O)cc2)c1
InChIInChI=1S/C32H43N9O6S/c1-46-23-7-4-6-20(18-23)19-47-22-12-10-21(11-13-22)26(27(34)42)41-29(44)24(8-2-3-14-33)39-28(43)25(9-5-15-38-32(35)36)40-30(45)31-37-16-17-48-31/h4,6-7,10-13,16-18,24-26H,2-3,5,8-9,14-15,19,33H2,1H3,(H2,34,42)(H,39,43)(H,40,45)(H,41,44)(H4,35,36,38)/t24-,25-,26+/m0/s1
InChIKeyYRVYGSNRSYLLEW-KKUQBAQOSA-N
XLogP0.84
TPSA252.16 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 50.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide (CID 127038504) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide is COc1cccc(COc2ccc([C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c3nccs3)C(N)=O)cc2)c1.
What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is YRVYGSNRSYLLEW-KKUQBAQOSA-N. The full InChI is InChI=1S/C32H43N9O6S/c1-46-23-7-4-6-20(18-23)19-47-22-12-10-21(11-13-22)26(27(34)42)41-29(44)24(8-2-3-14-33)39-28(43)25(9-5-15-38-32(35)36)40-30(45)31-37-16-17-48-31/h4,6-7,10-13,16-18,24-26H,2-3,5,8-9,14-15,19,33H2,1H3,(H2,34,42)(H,39,43)(H,40,45)(H,41,44)(H4,35,36,38)/t24-,25-,26+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide?
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 681.82 g/mol, XLogP of 0.84, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 127038504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).