2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

C27H34N8O3S — CID 137464976

IUPAC2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2ccc3ccccc3c2)n1
InChIInChI=1S/C27H34N8O3S/c1-31-23(36)20(8-4-5-11-32-27(29)30)33-24(37)21-15-39-25(34-21)22-13-19(28)14-35(22)26(38)18-10-9-16-6-2-3-7-17(16)12-18/h2-3,6-7,9-10,12,15,19-20,22H,4-5,8,11,13-14,28H2,1H3,(H,31,36)(H,33,37)(H4,29,30,32)/t19-,20+,22+/m1/s1
InChIKeyBXOSIXVQJVFKRG-URVUXULASA-N
MW550.69 g/mol
LogP1.50
Rot. Bonds10

About 2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 137464976) has the molecular formula C27H34N8O3S and a molecular weight of 550.69 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID137464976
Molecular FormulaC27H34N8O3S
Molecular Weight550.69 g/mol
Exact Mass550.25
IUPAC Name2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2ccc3ccccc3c2)n1
InChIInChI=1S/C27H34N8O3S/c1-31-23(36)20(8-4-5-11-32-27(29)30)33-24(37)21-15-39-25(34-21)22-13-19(28)14-35(22)26(38)18-10-9-16-6-2-3-7-17(16)12-18/h2-3,6-7,9-10,12,15,19-20,22H,4-5,8,11,13-14,28H2,1H3,(H,31,36)(H,33,37)(H4,29,30,32)/t19-,20+,22+/m1/s1
InChIKeyBXOSIXVQJVFKRG-URVUXULASA-N
XLogP1.50
TPSA181.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 51.50
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (CID 137464976) is 2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2ccc3ccccc3c2)n1.
What is the InChIKey of 2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is BXOSIXVQJVFKRG-URVUXULASA-N. The full InChI is InChI=1S/C27H34N8O3S/c1-31-23(36)20(8-4-5-11-32-27(29)30)33-24(37)21-15-39-25(34-21)22-13-19(28)14-35(22)26(38)18-10-9-16-6-2-3-7-17(16)12-18/h2-3,6-7,9-10,12,15,19-20,22H,4-5,8,11,13-14,28H2,1H3,(H,31,36)(H,33,37)(H4,29,30,32)/t19-,20+,22+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 550.69 g/mol, XLogP of 1.50, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-amino-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137464976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).