(E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid

C33H47N5O3 — CID 162823966

IUPAC(E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid
SMILESNC(N)=NC/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCCCCCCO)c1ccc2ccccc2c1)Nc1ccc[nH]1
InChIInChI=1S/C33H47N5O3/c34-33(35)37-24-29(23-32(40)41)30(38-31-15-11-20-36-31)19-18-26(12-7-5-3-1-2-4-6-10-21-39)28-17-16-25-13-8-9-14-27(25)22-28/h8-9,11,13-17,20,22-23,26,30,36,38-39H,1-7,10,12,18-19,21,24H2,(H,40,41)(H4,34,35,37)/b29-23+/t26-,30-/m0/s1
InChIKeyZPYGTSODIKPEJB-FTMAOUFTSA-N
MW561.77 g/mol
LogP6.30
Rot. Bonds20

About (E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid

(E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid (PubChem CID 162823966) has the molecular formula C33H47N5O3 and a molecular weight of 561.77 g/mol. Its IUPAC name is (E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid.

Molecular Properties

Compound Name(E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid
PubChem CID162823966
Molecular FormulaC33H47N5O3
Molecular Weight561.77 g/mol
Exact Mass561.37
IUPAC Name(E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid
SMILESNC(N)=NC/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCCCCCCO)c1ccc2ccccc2c1)Nc1ccc[nH]1
InChIInChI=1S/C33H47N5O3/c34-33(35)37-24-29(23-32(40)41)30(38-31-15-11-20-36-31)19-18-26(12-7-5-3-1-2-4-6-10-21-39)28-17-16-25-13-8-9-14-27(25)22-28/h8-9,11,13-17,20,22-23,26,30,36,38-39H,1-7,10,12,18-19,21,24H2,(H,40,41)(H4,34,35,37)/b29-23+/t26-,30-/m0/s1
InChIKeyZPYGTSODIKPEJB-FTMAOUFTSA-N
XLogP6.30
TPSA149.75 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid?
The IUPAC name of (E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid (CID 162823966) is (E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid.
What is the SMILES notation for (E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid?
The canonical SMILES for (E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid is NC(N)=NC/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCCCCCCO)c1ccc2ccccc2c1)Nc1ccc[nH]1.
What is the InChIKey of (E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid?
The InChIKey is ZPYGTSODIKPEJB-FTMAOUFTSA-N. The full InChI is InChI=1S/C33H47N5O3/c34-33(35)37-24-29(23-32(40)41)30(38-31-15-11-20-36-31)19-18-26(12-7-5-3-1-2-4-6-10-21-39)28-17-16-25-13-8-9-14-27(25)22-28/h8-9,11,13-17,20,22-23,26,30,36,38-39H,1-7,10,12,18-19,21,24H2,(H,40,41)(H4,34,35,37)/b29-23+/t26-,30-/m0/s1.
What are the key properties of (E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid?
(E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid has a molecular weight of 561.77 g/mol, XLogP of 6.30, 20 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid is sourced from PubChem (CID 162823966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).