(2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid

C24H40N5O8+ — CID 15942890

IUPAC(2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESN[C@@H](CCCC[n+]1cc(CC[C@H](N)C(=O)O)c(CCC[C@H](N)C(=O)O)c(CC[C@H](N)C(=O)O)c1)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)/p+1/t17-,18-,19-,20-/m0/s1
InChIKeyVEVRNHHLCPGNDU-MUGJNUQGSA-O
MW526.61 g/mol
LogP-1.02
Rot. Bonds19

About (2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid

(2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 15942890) has the molecular formula C24H40N5O8+ and a molecular weight of 526.61 g/mol. Its IUPAC name is (2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid
PubChem CID15942890
Molecular FormulaC24H40N5O8+
Molecular Weight526.61 g/mol
Exact Mass526.29
IUPAC Name(2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESN[C@@H](CCCC[n+]1cc(CC[C@H](N)C(=O)O)c(CCC[C@H](N)C(=O)O)c(CC[C@H](N)C(=O)O)c1)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)/p+1/t17-,18-,19-,20-/m0/s1
InChIKeyVEVRNHHLCPGNDU-MUGJNUQGSA-O
XLogP-1.02
TPSA257.16 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 5-1.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid (CID 15942890) is (2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid is N[C@@H](CCCC[n+]1cc(CC[C@H](N)C(=O)O)c(CCC[C@H](N)C(=O)O)c(CC[C@H](N)C(=O)O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid?
The InChIKey is VEVRNHHLCPGNDU-MUGJNUQGSA-O. 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)/p+1/t17-,18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid?
(2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 526.61 g/mol, XLogP of -1.02, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 15942890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).