(3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide

C29H51N11O4 — CID 118725667

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide
SMILESCC(C)C[C@@H](CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C29H51N11O4/c1-18(2)15-20(17-24(41)40(3)23(25(31)42)16-19-9-5-4-6-10-19)38-27(44)22(12-8-14-37-29(34)35)39-26(43)21(30)11-7-13-36-28(32)33/h4-6,9-10,18,20-23H,7-8,11-17,30H2,1-3H3,(H2,31,42)(H,38,44)(H,39,43)(H4,32,33,36)(H4,34,35,37)/t20-,21-,22-,23-/m0/s1
InChIKeyAUFCDCQAZHQIQO-MLCQCVOFSA-N
MW617.80 g/mol
LogP-1.62
Rot. Bonds20

About (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide

(3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide (PubChem CID 118725667) has the molecular formula C29H51N11O4 and a molecular weight of 617.80 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide
PubChem CID118725667
Molecular FormulaC29H51N11O4
Molecular Weight617.80 g/mol
Exact Mass617.41
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide
SMILESCC(C)C[C@@H](CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C29H51N11O4/c1-18(2)15-20(17-24(41)40(3)23(25(31)42)16-19-9-5-4-6-10-19)38-27(44)22(12-8-14-37-29(34)35)39-26(43)21(30)11-7-13-36-28(32)33/h4-6,9-10,18,20-23H,7-8,11-17,30H2,1-3H3,(H2,31,42)(H,38,44)(H,39,43)(H4,32,33,36)(H4,34,35,37)/t20-,21-,22-,23-/m0/s1
InChIKeyAUFCDCQAZHQIQO-MLCQCVOFSA-N
XLogP-1.62
TPSA276.42 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 5-1.62
H-Bond Donors ≤ 58
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 (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide (CID 118725667) is (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide is CC(C)C[C@@H](CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide?
The InChIKey is AUFCDCQAZHQIQO-MLCQCVOFSA-N. The full InChI is InChI=1S/C29H51N11O4/c1-18(2)15-20(17-24(41)40(3)23(25(31)42)16-19-9-5-4-6-10-19)38-27(44)22(12-8-14-37-29(34)35)39-26(43)21(30)11-7-13-36-28(32)33/h4-6,9-10,18,20-23H,7-8,11-17,30H2,1-3H3,(H2,31,42)(H,38,44)(H,39,43)(H4,32,33,36)(H4,34,35,37)/t20-,21-,22-,23-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide?
(3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide has a molecular weight of 617.80 g/mol, XLogP of -1.62, 20 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,5-dimethylhexanamide is sourced from PubChem (CID 118725667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).