(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid

C34H45N7O6S — CID 146035551

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cccc12
InChIInChI=1S/C34H45N7O6S/c1-40(2)28-17-8-14-25-24(28)13-9-18-30(25)48(46,47)41-22-7-6-16-29(41)32(43)38-26(20-19-23-11-4-3-5-12-23)31(42)39-27(33(44)45)15-10-21-37-34(35)36/h3-5,8-9,11-14,17-18,26-27,29H,6-7,10,15-16,19-22H2,1-2H3,(H,38,43)(H,39,42)(H,44,45)(H4,35,36,37)/t26-,27-,29-/m0/s1
InChIKeyMKNCAFDCRIGOAN-YCVJPRETSA-N
MW679.84 g/mol
LogP2.19
Rot. Bonds15

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid (PubChem CID 146035551) has the molecular formula C34H45N7O6S and a molecular weight of 679.84 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid
PubChem CID146035551
Molecular FormulaC34H45N7O6S
Molecular Weight679.84 g/mol
Exact Mass679.32
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cccc12
InChIInChI=1S/C34H45N7O6S/c1-40(2)28-17-8-14-25-24(28)13-9-18-30(25)48(46,47)41-22-7-6-16-29(41)32(43)38-26(20-19-23-11-4-3-5-12-23)31(42)39-27(33(44)45)15-10-21-37-34(35)36/h3-5,8-9,11-14,17-18,26-27,29H,6-7,10,15-16,19-22H2,1-2H3,(H,38,43)(H,39,42)(H,44,45)(H4,35,36,37)/t26-,27-,29-/m0/s1
InChIKeyMKNCAFDCRIGOAN-YCVJPRETSA-N
XLogP2.19
TPSA200.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.84
LogP ≤ 52.19
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 (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid (CID 146035551) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid is CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cccc12.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid?
The InChIKey is MKNCAFDCRIGOAN-YCVJPRETSA-N. The full InChI is InChI=1S/C34H45N7O6S/c1-40(2)28-17-8-14-25-24(28)13-9-18-30(25)48(46,47)41-22-7-6-16-29(41)32(43)38-26(20-19-23-11-4-3-5-12-23)31(42)39-27(33(44)45)15-10-21-37-34(35)36/h3-5,8-9,11-14,17-18,26-27,29H,6-7,10,15-16,19-22H2,1-2H3,(H,38,43)(H,39,42)(H,44,45)(H4,35,36,37)/t26-,27-,29-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid has a molecular weight of 679.84 g/mol, XLogP of 2.19, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 146035551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).