N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide

C23H40N8O4S — CID 73357148

IUPACN-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide
SMILESCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cccs1)C(N)=O
InChIInChI=1S/C23H40N8O4S/c1-2-3-8-15(19(25)32)29-20(33)16(9-4-5-12-24)30-21(34)17(10-6-13-28-23(26)27)31-22(35)18-11-7-14-36-18/h7,11,14-17H,2-6,8-10,12-13,24H2,1H3,(H2,25,32)(H,29,33)(H,30,34)(H,31,35)(H4,26,27,28)/t15-,16-,17-/m0/s1
InChIKeyIXZXNBNPEKQWDR-ULQDDVLXSA-N
MW524.69 g/mol
LogP-0.33
Rot. Bonds18

About N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide (PubChem CID 73357148) has the molecular formula C23H40N8O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide
PubChem CID73357148
Molecular FormulaC23H40N8O4S
Molecular Weight524.69 g/mol
Exact Mass524.29
IUPAC NameN-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide
SMILESCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cccs1)C(N)=O
InChIInChI=1S/C23H40N8O4S/c1-2-3-8-15(19(25)32)29-20(33)16(9-4-5-12-24)30-21(34)17(10-6-13-28-23(26)27)31-22(35)18-11-7-14-36-18/h7,11,14-17H,2-6,8-10,12-13,24H2,1H3,(H2,25,32)(H,29,33)(H,30,34)(H,31,35)(H4,26,27,28)/t15-,16-,17-/m0/s1
InChIKeyIXZXNBNPEKQWDR-ULQDDVLXSA-N
XLogP-0.33
TPSA220.81 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 5-0.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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'}

Analyze N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide (CID 73357148) is N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide is CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cccs1)C(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide?
The InChIKey is IXZXNBNPEKQWDR-ULQDDVLXSA-N. The full InChI is InChI=1S/C23H40N8O4S/c1-2-3-8-15(19(25)32)29-20(33)16(9-4-5-12-24)30-21(34)17(10-6-13-28-23(26)27)31-22(35)18-11-7-14-36-18/h7,11,14-17H,2-6,8-10,12-13,24H2,1H3,(H2,25,32)(H,29,33)(H,30,34)(H,31,35)(H4,26,27,28)/t15-,16-,17-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide?
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide has a molecular weight of 524.69 g/mol, XLogP of -0.33, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 73357148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).