N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide

C29H41N7O4S — CID 25028695

IUPACN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIInChI=1S/C29H41N7O4S/c1-35-18-20-36(21-19-35)29(38)34-26(13-8-17-32-28(30)31)27(37)33-24(15-14-23-9-4-2-5-10-23)16-22-41(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/b22-16+/t24-,26-/m0/s1
InChIKeyQLVPCZICLZOVOF-GQCXWPLSSA-N
MW583.76 g/mol
LogP1.47
Rot. Bonds13

About N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide

N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 25028695) has the molecular formula C29H41N7O4S and a molecular weight of 583.76 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
PubChem CID25028695
Molecular FormulaC29H41N7O4S
Molecular Weight583.76 g/mol
Exact Mass583.29
IUPAC NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIInChI=1S/C29H41N7O4S/c1-35-18-20-36(21-19-35)29(38)34-26(13-8-17-32-28(30)31)27(37)33-24(15-14-23-9-4-2-5-10-23)16-22-41(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/b22-16+/t24-,26-/m0/s1
InChIKeyQLVPCZICLZOVOF-GQCXWPLSSA-N
XLogP1.47
TPSA163.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.76
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide (CID 25028695) is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1.
What is the InChIKey of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is QLVPCZICLZOVOF-GQCXWPLSSA-N. The full InChI is InChI=1S/C29H41N7O4S/c1-35-18-20-36(21-19-35)29(38)34-26(13-8-17-32-28(30)31)27(37)33-24(15-14-23-9-4-2-5-10-23)16-22-41(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/b22-16+/t24-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 583.76 g/mol, XLogP of 1.47, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 25028695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).