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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide

C36H48FN9O5S2 — CID 72712028

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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide
SMILESCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1)C(N)=O
InChIInChI=1S/C36H48FN9O5S2/c1-2-3-7-26(30(39)47)43-32(49)27(8-4-5-18-38)45-33(50)28(9-6-19-42-35(40)41)44-31(48)24-14-10-22(11-15-24)20-29-34(51)46(36(52)53-29)21-23-12-16-25(37)17-13-23/h10-17,20,26-28H,2-9,18-19,21,38H2,1H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b29-20-/t26-,27-,28-/m0/s1
InChIKeyGIHNWUUWLHSPCV-MYUTVYAHSA-N
MW769.97 g/mol
LogP2.15
Rot. Bonds21

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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide

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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide (PubChem CID 72712028) has the molecular formula C36H48FN9O5S2 and a molecular weight of 769.97 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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide.

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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide
PubChem CID72712028
Molecular FormulaC36H48FN9O5S2
Molecular Weight769.97 g/mol
Exact Mass769.32
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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide
SMILESCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1)C(N)=O
InChIInChI=1S/C36H48FN9O5S2/c1-2-3-7-26(30(39)47)43-32(49)27(8-4-5-18-38)45-33(50)28(9-6-19-42-35(40)41)44-31(48)24-14-10-22(11-15-24)20-29-34(51)46(36(52)53-29)21-23-12-16-25(37)17-13-23/h10-17,20,26-28H,2-9,18-19,21,38H2,1H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b29-20-/t26-,27-,28-/m0/s1
InChIKeyGIHNWUUWLHSPCV-MYUTVYAHSA-N
XLogP2.15
TPSA241.12 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.97
LogP ≤ 52.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide?
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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide (CID 72712028) 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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide.
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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide?
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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide is CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1)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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide?
The InChIKey is GIHNWUUWLHSPCV-MYUTVYAHSA-N. The full InChI is InChI=1S/C36H48FN9O5S2/c1-2-3-7-26(30(39)47)43-32(49)27(8-4-5-18-38)45-33(50)28(9-6-19-42-35(40)41)44-31(48)24-14-10-22(11-15-24)20-29-34(51)46(36(52)53-29)21-23-12-16-25(37)17-13-23/h10-17,20,26-28H,2-9,18-19,21,38H2,1H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b29-20-/t26-,27-,28-/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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide?
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]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide has a molecular weight of 769.97 g/mol, XLogP of 2.15, 21 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-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzamide is sourced from PubChem (CID 72712028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).