(Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

C31H46N6O2 — CID 162842911

IUPAC(Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
SMILESCCCC[C@H](N)CCCC(/C=C/c1ccccc1)CC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)[C@@H]1CCN=C(N)N1
InChIInChI=1S/C31H46N6O2/c1-2-3-12-25(32)13-7-11-24(16-15-23-9-5-4-6-10-23)17-18-27(36-29-14-8-20-34-29)26(22-30(38)39)28-19-21-35-31(33)37-28/h4-6,8-10,14-16,20,22,24-25,27-28,34,36H,2-3,7,11-13,17-19,21,32H2,1H3,(H,38,39)(H3,33,35,37)/b16-15+,26-22-/t24?,25-,27+,28-/m0/s1
InChIKeyHCLXEVMDBHKQIB-AJLJSTQPSA-N
MW534.75 g/mol
LogP5.28
Rot. Bonds17

About (Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

(Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (PubChem CID 162842911) has the molecular formula C31H46N6O2 and a molecular weight of 534.75 g/mol. Its IUPAC name is (Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.

Molecular Properties

Compound Name(Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
PubChem CID162842911
Molecular FormulaC31H46N6O2
Molecular Weight534.75 g/mol
Exact Mass534.37
IUPAC Name(Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
SMILESCCCC[C@H](N)CCCC(/C=C/c1ccccc1)CC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)[C@@H]1CCN=C(N)N1
InChIInChI=1S/C31H46N6O2/c1-2-3-12-25(32)13-7-11-24(16-15-23-9-5-4-6-10-23)17-18-27(36-29-14-8-20-34-29)26(22-30(38)39)28-19-21-35-31(33)37-28/h4-6,8-10,14-16,20,22,24-25,27-28,34,36H,2-3,7,11-13,17-19,21,32H2,1H3,(H,38,39)(H3,33,35,37)/b16-15+,26-22-/t24?,25-,27+,28-/m0/s1
InChIKeyHCLXEVMDBHKQIB-AJLJSTQPSA-N
XLogP5.28
TPSA141.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 55.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The IUPAC name of (Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (CID 162842911) is (Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.
What is the SMILES notation for (Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The canonical SMILES for (Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is CCCC[C@H](N)CCCC(/C=C/c1ccccc1)CC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)[C@@H]1CCN=C(N)N1.
What is the InChIKey of (Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The InChIKey is HCLXEVMDBHKQIB-AJLJSTQPSA-N. The full InChI is InChI=1S/C31H46N6O2/c1-2-3-12-25(32)13-7-11-24(16-15-23-9-5-4-6-10-23)17-18-27(36-29-14-8-20-34-29)26(22-30(38)39)28-19-21-35-31(33)37-28/h4-6,8-10,14-16,20,22,24-25,27-28,34,36H,2-3,7,11-13,17-19,21,32H2,1H3,(H,38,39)(H3,33,35,37)/b16-15+,26-22-/t24?,25-,27+,28-/m0/s1.
What are the key properties of (Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
(Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid has a molecular weight of 534.75 g/mol, XLogP of 5.28, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is sourced from PubChem (CID 162842911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).