(3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide

C27H43N9O6S — CID 155436540

IUPAC(3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
SMILESCC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)NC(CCCN=C(N)N)C(=O)c2nccs2)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C27H43N9O6S/c1-15(2)13-19-24(41)35-18(7-4-5-9-30-21(38)14-20(25(42)36-19)33-16(3)37)23(40)34-17(8-6-10-32-27(28)29)22(39)26-31-11-12-43-26/h11-12,15,17-20H,4-10,13-14H2,1-3H3,(H,30,38)(H,33,37)(H,34,40)(H,35,41)(H,36,42)(H4,28,29,32)/t17?,18-,19-,20-/m0/s1
InChIKeyMQTZNXMJQAAJDM-NIVVRJPPSA-N
MW621.77 g/mol
LogP-0.93
Rot. Bonds11

About (3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide

(3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide (PubChem CID 155436540) has the molecular formula C27H43N9O6S and a molecular weight of 621.77 g/mol. Its IUPAC name is (3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide.

Molecular Properties

Compound Name(3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
PubChem CID155436540
Molecular FormulaC27H43N9O6S
Molecular Weight621.77 g/mol
Exact Mass621.31
IUPAC Name(3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
SMILESCC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)NC(CCCN=C(N)N)C(=O)c2nccs2)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C27H43N9O6S/c1-15(2)13-19-24(41)35-18(7-4-5-9-30-21(38)14-20(25(42)36-19)33-16(3)37)23(40)34-17(8-6-10-32-27(28)29)22(39)26-31-11-12-43-26/h11-12,15,17-20H,4-10,13-14H2,1-3H3,(H,30,38)(H,33,37)(H,34,40)(H,35,41)(H,36,42)(H4,28,29,32)/t17?,18-,19-,20-/m0/s1
InChIKeyMQTZNXMJQAAJDM-NIVVRJPPSA-N
XLogP-0.93
TPSA239.86 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 5-0.93
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 (3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?
The IUPAC name of (3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide (CID 155436540) is (3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide.
What is the SMILES notation for (3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?
The canonical SMILES for (3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide is CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)NC(CCCN=C(N)N)C(=O)c2nccs2)NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?
The InChIKey is MQTZNXMJQAAJDM-NIVVRJPPSA-N. The full InChI is InChI=1S/C27H43N9O6S/c1-15(2)13-19-24(41)35-18(7-4-5-9-30-21(38)14-20(25(42)36-19)33-16(3)37)23(40)34-17(8-6-10-32-27(28)29)22(39)26-31-11-12-43-26/h11-12,15,17-20H,4-10,13-14H2,1-3H3,(H,30,38)(H,33,37)(H,34,40)(H,35,41)(H,36,42)(H4,28,29,32)/t17?,18-,19-,20-/m0/s1.
What are the key properties of (3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?
(3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide has a molecular weight of 621.77 g/mol, XLogP of -0.93, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,14S)-6-acetamido-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide is sourced from PubChem (CID 155436540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).