(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate

C31H51N5O9S — CID 6918209

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate
SMILESCCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1.NC(N)=NCCC[C@H](N)C(=O)O.O
InChIInChI=1S/C25H35NO6S.C6H14N4O2.H2O/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23;7-4(5(11)12)2-1-3-10-6(8)9;/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28);4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H2/t22-;4-;/m00./s1
InChIKeyXIGWXYNWZKIGCQ-VSVLBYNWSA-N
MW669.84 g/mol
LogP1.78
Rot. Bonds20

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate (PubChem CID 6918209) has the molecular formula C31H51N5O9S and a molecular weight of 669.84 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate
PubChem CID6918209
Molecular FormulaC31H51N5O9S
Molecular Weight669.84 g/mol
Exact Mass669.34
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate
SMILESCCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1.NC(N)=NCCC[C@H](N)C(=O)O.O
InChIInChI=1S/C25H35NO6S.C6H14N4O2.H2O/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23;7-4(5(11)12)2-1-3-10-6(8)9;/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28);4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H2/t22-;4-;/m00./s1
InChIKeyXIGWXYNWZKIGCQ-VSVLBYNWSA-N
XLogP1.78
TPSA260.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.84
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate (CID 6918209) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate is CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1.NC(N)=NCCC[C@H](N)C(=O)O.O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate?
The InChIKey is XIGWXYNWZKIGCQ-VSVLBYNWSA-N. The full InChI is InChI=1S/C25H35NO6S.C6H14N4O2.H2O/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23;7-4(5(11)12)2-1-3-10-6(8)9;/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28);4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H2/t22-;4-;/m00./s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate has a molecular weight of 669.84 g/mol, XLogP of 1.78, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate is sourced from PubChem (CID 6918209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).