(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C28H44N12O9 — CID 46918674

IUPAC(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C28H44N12O9/c29-15-6-2-1-5-14(15)22(44)37-16(7-3-11-35-27(31)32)23(45)38-17(9-10-20(30)41)24(46)40-19(13-21(42)43)25(47)39-18(26(48)49)8-4-12-36-28(33)34/h1-2,5-6,16-19H,3-4,7-13,29H2,(H2,30,41)(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)(H4,31,32,35)(H4,33,34,36)/t16-,17-,18-,19-/m0/s1
InChIKeyMNABVDFXXRNXPM-VJANTYMQSA-N
MW692.74 g/mol
LogP-4.25
Rot. Bonds22

About (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 46918674) has the molecular formula C28H44N12O9 and a molecular weight of 692.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID46918674
Molecular FormulaC28H44N12O9
Molecular Weight692.74 g/mol
Exact Mass692.34
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C28H44N12O9/c29-15-6-2-1-5-14(15)22(44)37-16(7-3-11-35-27(31)32)23(45)38-17(9-10-20(30)41)24(46)40-19(13-21(42)43)25(47)39-18(26(48)49)8-4-12-36-28(33)34/h1-2,5-6,16-19H,3-4,7-13,29H2,(H2,30,41)(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)(H4,31,32,35)(H4,33,34,36)/t16-,17-,18-,19-/m0/s1
InChIKeyMNABVDFXXRNXPM-VJANTYMQSA-N
XLogP-4.25
TPSA388.91 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.74
LogP ≤ 5-4.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 46918674) is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is MNABVDFXXRNXPM-VJANTYMQSA-N. The full InChI is InChI=1S/C28H44N12O9/c29-15-6-2-1-5-14(15)22(44)37-16(7-3-11-35-27(31)32)23(45)38-17(9-10-20(30)41)24(46)40-19(13-21(42)43)25(47)39-18(26(48)49)8-4-12-36-28(33)34/h1-2,5-6,16-19H,3-4,7-13,29H2,(H2,30,41)(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)(H4,31,32,35)(H4,33,34,36)/t16-,17-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 692.74 g/mol, XLogP of -4.25, 22 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 46918674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).