(2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate

C24H39N5O8 — CID 71719928

IUPAC(2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate
SMILESN[C@@H](CCCc1c(CC[C@H](N)C(=O)O)c[n+](CCCC[C@H](N)C(=O)O)cc1CC[C@H](N)C(=O)O)C(=O)[O-]
InChIInChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/t17-,18-,19-,20-/m0/s1
InChIKeyVEVRNHHLCPGNDU-MUGJNUQGSA-N
MW525.60 g/mol
LogP-2.35
Rot. Bonds19

About (2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate

(2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate (PubChem CID 71719928) has the molecular formula C24H39N5O8 and a molecular weight of 525.60 g/mol. Its IUPAC name is (2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate.

Molecular Properties

Compound Name(2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate
PubChem CID71719928
Molecular FormulaC24H39N5O8
Molecular Weight525.60 g/mol
Exact Mass525.28
IUPAC Name(2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate
SMILESN[C@@H](CCCc1c(CC[C@H](N)C(=O)O)c[n+](CCCC[C@H](N)C(=O)O)cc1CC[C@H](N)C(=O)O)C(=O)[O-]
InChIInChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/t17-,18-,19-,20-/m0/s1
InChIKeyVEVRNHHLCPGNDU-MUGJNUQGSA-N
XLogP-2.35
TPSA259.99 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 5-2.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate?
The IUPAC name of (2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate (CID 71719928) is (2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate.
What is the SMILES notation for (2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate?
The canonical SMILES for (2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate is N[C@@H](CCCc1c(CC[C@H](N)C(=O)O)c[n+](CCCC[C@H](N)C(=O)O)cc1CC[C@H](N)C(=O)O)C(=O)[O-].
What is the InChIKey of (2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate?
The InChIKey is VEVRNHHLCPGNDU-MUGJNUQGSA-N. The full InChI is InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/t17-,18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate?
(2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate has a molecular weight of 525.60 g/mol, XLogP of -2.35, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-4-yl]pentanoate is sourced from PubChem (CID 71719928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).