2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

C14H29N9O4 — CID 10110760

IUPAC2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)O
InChIInChI=1S/C14H29N9O4/c15-8(3-1-5-20-13(16)17)11(26)23-9(4-2-6-21-14(18)19)12(27)22-7-10(24)25/h8-9H,1-7,15H2,(H,22,27)(H,23,26)(H,24,25)(H4,16,17,20)(H4,18,19,21)/t8-,9-/m0/s1
InChIKeyIASNWHAGGYTEKX-IUCAKERBSA-N
MW387.45 g/mol
LogP-3.89
Rot. Bonds13

About 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 10110760) has the molecular formula C14H29N9O4 and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
PubChem CID10110760
Molecular FormulaC14H29N9O4
Molecular Weight387.45 g/mol
Exact Mass387.23
IUPAC Name2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)O
InChIInChI=1S/C14H29N9O4/c15-8(3-1-5-20-13(16)17)11(26)23-9(4-2-6-21-14(18)19)12(27)22-7-10(24)25/h8-9H,1-7,15H2,(H,22,27)(H,23,26)(H,24,25)(H4,16,17,20)(H4,18,19,21)/t8-,9-/m0/s1
InChIKeyIASNWHAGGYTEKX-IUCAKERBSA-N
XLogP-3.89
TPSA250.32 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 5-3.89
H-Bond Donors ≤ 58
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 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 10110760) is 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
The InChIKey is IASNWHAGGYTEKX-IUCAKERBSA-N. The full InChI is InChI=1S/C14H29N9O4/c15-8(3-1-5-20-13(16)17)11(26)23-9(4-2-6-21-14(18)19)12(27)22-7-10(24)25/h8-9H,1-7,15H2,(H,22,27)(H,23,26)(H,24,25)(H4,16,17,20)(H4,18,19,21)/t8-,9-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid has a molecular weight of 387.45 g/mol, XLogP of -3.89, 13 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 10110760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).