(E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid

C27H42N2O6S — CID 122197294

IUPAC(E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid
SMILESCCCCCCCc1cccc(C/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O)c1
InChIInChI=1S/C27H42N2O6S/c1-2-3-4-5-6-10-20-11-7-12-21(17-20)13-8-15-24(23(30)14-9-16-25(31)32)36-19-22(28)27(35)29-18-26(33)34/h7-8,11-12,15,17,22-24,30H,2-6,9-10,13-14,16,18-19,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/b15-8+/t22-,23+,24-/m0/s1
InChIKeyLWAZWSWCKUOPJI-VWONQZLDSA-N
MW522.71 g/mol
LogP3.54
Rot. Bonds20

About (E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid

(E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid (PubChem CID 122197294) has the molecular formula C27H42N2O6S and a molecular weight of 522.71 g/mol. Its IUPAC name is (E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid.

Molecular Properties

Compound Name(E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid
PubChem CID122197294
Molecular FormulaC27H42N2O6S
Molecular Weight522.71 g/mol
Exact Mass522.28
IUPAC Name(E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid
SMILESCCCCCCCc1cccc(C/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O)c1
InChIInChI=1S/C27H42N2O6S/c1-2-3-4-5-6-10-20-11-7-12-21(17-20)13-8-15-24(23(30)14-9-16-25(31)32)36-19-22(28)27(35)29-18-26(33)34/h7-8,11-12,15,17,22-24,30H,2-6,9-10,13-14,16,18-19,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/b15-8+/t22-,23+,24-/m0/s1
InChIKeyLWAZWSWCKUOPJI-VWONQZLDSA-N
XLogP3.54
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.71
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(5S,6R,7E,9E,11Z)-6-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 11547820
(5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 11634698
4-[[(Z,4R,5S)-8-carboxy-1-(3-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
CID 14015616
(5S,6R,7E,9E,11E,14Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 5283135
(Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid
CID 14015592
2-amino-5-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015580
(5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid
CID 102268238
2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015576
3-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015572
6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 53420916
(5S,6R,7E,9E,11Z,14Z)-6-[(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 44563898
(5S,6R,7E,9E,11E,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 5283134

Frequently Asked Questions

What is the IUPAC name of (E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid?
The IUPAC name of (E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid (CID 122197294) is (E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid.
What is the SMILES notation for (E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid?
The canonical SMILES for (E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid is CCCCCCCc1cccc(C/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O)c1.
What is the InChIKey of (E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid?
The InChIKey is LWAZWSWCKUOPJI-VWONQZLDSA-N. The full InChI is InChI=1S/C27H42N2O6S/c1-2-3-4-5-6-10-20-11-7-12-21(17-20)13-8-15-24(23(30)14-9-16-25(31)32)36-19-22(28)27(35)29-18-26(33)34/h7-8,11-12,15,17,22-24,30H,2-6,9-10,13-14,16,18-19,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/b15-8+/t22-,23+,24-/m0/s1.
What are the key properties of (E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid?
(E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid has a molecular weight of 522.71 g/mol, XLogP of 3.54, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid is sourced from PubChem (CID 122197294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).