(Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid

C39H53N5O6 — CID 162855778

IUPAC(Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid
SMILESNC1=N[C@H](/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c2ccc3ccc(CC=O)cc3c2)Nc2ccc[nH]2)C[C@H](CO)N1
InChIInChI=1S/C39H53N5O6/c40-39-42-33(26-48)23-36(44-39)34(24-38(49)50)35(43-37-10-5-18-41-37)16-15-29(9-4-2-1-3-7-28(25-47)8-6-19-45)31-14-13-30-12-11-27(17-20-46)21-32(30)22-31/h5,10-14,18,20-22,24-25,28-29,33,35-36,41,43,45,48H,1-4,6-9,15-17,19,23,26H2,(H,49,50)(H3,40,42,44)/b34-24-/t28-,29-,33+,35-,36-/m0/s1
InChIKeyTYAHPLFYCPHGRU-IDVBMPBFSA-N
MW687.88 g/mol
LogP5.23
Rot. Bonds23

About (Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid

(Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid (PubChem CID 162855778) has the molecular formula C39H53N5O6 and a molecular weight of 687.88 g/mol. Its IUPAC name is (Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid.

Molecular Properties

Compound Name(Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid
PubChem CID162855778
Molecular FormulaC39H53N5O6
Molecular Weight687.88 g/mol
Exact Mass687.40
IUPAC Name(Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid
SMILESNC1=N[C@H](/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c2ccc3ccc(CC=O)cc3c2)Nc2ccc[nH]2)C[C@H](CO)N1
InChIInChI=1S/C39H53N5O6/c40-39-42-33(26-48)23-36(44-39)34(24-38(49)50)35(43-37-10-5-18-41-37)16-15-29(9-4-2-1-3-7-28(25-47)8-6-19-45)31-14-13-30-12-11-27(17-20-46)21-32(30)22-31/h5,10-14,18,20-22,24-25,28-29,33,35-36,41,43,45,48H,1-4,6-9,15-17,19,23,26H2,(H,49,50)(H3,40,42,44)/b34-24-/t28-,29-,33+,35-,36-/m0/s1
InChIKeyTYAHPLFYCPHGRU-IDVBMPBFSA-N
XLogP5.23
TPSA190.13 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.88
LogP ≤ 55.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid?
The IUPAC name of (Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid (CID 162855778) is (Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid.
What is the SMILES notation for (Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid?
The canonical SMILES for (Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid is NC1=N[C@H](/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c2ccc3ccc(CC=O)cc3c2)Nc2ccc[nH]2)C[C@H](CO)N1.
What is the InChIKey of (Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid?
The InChIKey is TYAHPLFYCPHGRU-IDVBMPBFSA-N. The full InChI is InChI=1S/C39H53N5O6/c40-39-42-33(26-48)23-36(44-39)34(24-38(49)50)35(43-37-10-5-18-41-37)16-15-29(9-4-2-1-3-7-28(25-47)8-6-19-45)31-14-13-30-12-11-27(17-20-46)21-32(30)22-31/h5,10-14,18,20-22,24-25,28-29,33,35-36,41,43,45,48H,1-4,6-9,15-17,19,23,26H2,(H,49,50)(H3,40,42,44)/b34-24-/t28-,29-,33+,35-,36-/m0/s1.
What are the key properties of (Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid?
(Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid has a molecular weight of 687.88 g/mol, XLogP of 5.23, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid is sourced from PubChem (CID 162855778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).