N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide

C37H51N9O6S — CID 122184728

IUPACN-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide
SMILESCC(C)(C)CCN1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C37H51N9O6S/c1-37(2,3)18-21-46-34(51)28(53-36(46)52)22-23-14-16-25(17-15-23)31(48)43-27(13-9-20-42-35(40)41)32(49)44-26(12-7-8-19-38)33(50)45-29(30(39)47)24-10-5-4-6-11-24/h4-6,10-11,14-17,22,26-27,29H,7-9,12-13,18-21,38H2,1-3H3,(H2,39,47)(H,43,48)(H,44,49)(H,45,50)(H4,40,41,42)/b28-22-/t26-,27-,29-/m0/s1
InChIKeyCGGZYDLXCRQLER-DHEQBGBRSA-N
MW749.94 g/mol
LogP2.27
Rot. Bonds19

About N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide (PubChem CID 122184728) has the molecular formula C37H51N9O6S and a molecular weight of 749.94 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide
PubChem CID122184728
Molecular FormulaC37H51N9O6S
Molecular Weight749.94 g/mol
Exact Mass749.37
IUPAC NameN-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide
SMILESCC(C)(C)CCN1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C37H51N9O6S/c1-37(2,3)18-21-46-34(51)28(53-36(46)52)22-23-14-16-25(17-15-23)31(48)43-27(13-9-20-42-35(40)41)32(49)44-26(12-7-8-19-38)33(50)45-29(30(39)47)24-10-5-4-6-11-24/h4-6,10-11,14-17,22,26-27,29H,7-9,12-13,18-21,38H2,1-3H3,(H2,39,47)(H,43,48)(H,44,49)(H,45,50)(H4,40,41,42)/b28-22-/t26-,27-,29-/m0/s1
InChIKeyCGGZYDLXCRQLER-DHEQBGBRSA-N
XLogP2.27
TPSA258.19 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.94
LogP ≤ 52.27
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide (CID 122184728) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide is CC(C)(C)CCN1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide?
The InChIKey is CGGZYDLXCRQLER-DHEQBGBRSA-N. The full InChI is InChI=1S/C37H51N9O6S/c1-37(2,3)18-21-46-34(51)28(53-36(46)52)22-23-14-16-25(17-15-23)31(48)43-27(13-9-20-42-35(40)41)32(49)44-26(12-7-8-19-38)33(50)45-29(30(39)47)24-10-5-4-6-11-24/h4-6,10-11,14-17,22,26-27,29H,7-9,12-13,18-21,38H2,1-3H3,(H2,39,47)(H,43,48)(H,44,49)(H,45,50)(H4,40,41,42)/b28-22-/t26-,27-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide?
N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide has a molecular weight of 749.94 g/mol, XLogP of 2.27, 19 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-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-[(Z)-[3-(3,3-dimethylbutyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzamide is sourced from PubChem (CID 122184728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).