(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid

C34H43N5O7 — CID 25135054

IUPAC(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)O)NC(=O)[C@@H]2CN(C(=O)Nc3cccc4ccccc34)CCN2C1=O
InChIInChI=1S/C34H43N5O7/c1-33(2,3)46-32(45)36-26-16-8-6-4-5-7-14-23-20-34(23,30(42)43)37-28(40)27-21-38(18-19-39(27)29(26)41)31(44)35-25-17-11-13-22-12-9-10-15-24(22)25/h7,9-15,17,23,26-27H,4-6,8,16,18-21H2,1-3H3,(H,35,44)(H,36,45)(H,37,40)(H,42,43)/b14-7+/t23?,26-,27-,34-/m0/s1
InChIKeyNKVJTXWUTZIINQ-DTFYMGRBSA-N
MW633.75 g/mol
LogP4.26
Rot. Bonds3

About (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid

(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid (PubChem CID 25135054) has the molecular formula C34H43N5O7 and a molecular weight of 633.75 g/mol. Its IUPAC name is (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
PubChem CID25135054
Molecular FormulaC34H43N5O7
Molecular Weight633.75 g/mol
Exact Mass633.32
IUPAC Name(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)O)NC(=O)[C@@H]2CN(C(=O)Nc3cccc4ccccc34)CCN2C1=O
InChIInChI=1S/C34H43N5O7/c1-33(2,3)46-32(45)36-26-16-8-6-4-5-7-14-23-20-34(23,30(42)43)37-28(40)27-21-38(18-19-39(27)29(26)41)31(44)35-25-17-11-13-22-12-9-10-15-24(22)25/h7,9-15,17,23,26-27H,4-6,8,16,18-21H2,1-3H3,(H,35,44)(H,36,45)(H,37,40)(H,42,43)/b14-7+/t23?,26-,27-,34-/m0/s1
InChIKeyNKVJTXWUTZIINQ-DTFYMGRBSA-N
XLogP4.26
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.75
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
CID 25135000
(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-19-[(2-phenylphenyl)methoxycarbonyl]-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
CID 25135110
(7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 21080119
(1S,4R,6S,7Z,14S,18R)-18-(2,3-dihydro-1H-indene-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70973777
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-phenylmethoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91491807
(1S,4R,6S,14R,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 86573888
(1S,4R,6R,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59554495
(1S,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 143117402
(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68792214
(4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
CID 25134413
(1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68857464
(1S,4R,7Z,14R,18R)-18-(fluoren-9-ylideneamino)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 42598594

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid (CID 25135054) is (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)O)NC(=O)[C@@H]2CN(C(=O)Nc3cccc4ccccc34)CCN2C1=O.
What is the InChIKey of (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid?
The InChIKey is NKVJTXWUTZIINQ-DTFYMGRBSA-N. The full InChI is InChI=1S/C34H43N5O7/c1-33(2,3)46-32(45)36-26-16-8-6-4-5-7-14-23-20-34(23,30(42)43)37-28(40)27-21-38(18-19-39(27)29(26)41)31(44)35-25-17-11-13-22-12-9-10-15-24(22)25/h7,9-15,17,23,26-27H,4-6,8,16,18-21H2,1-3H3,(H,35,44)(H,36,45)(H,37,40)(H,42,43)/b14-7+/t23?,26-,27-,34-/m0/s1.
What are the key properties of (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid?
(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid has a molecular weight of 633.75 g/mol, XLogP of 4.26, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid is sourced from PubChem (CID 25135054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).