acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide

C55H69Cl2N5O11S2 — CID 159099925

About acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide

acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide (PubChem CID 159099925) has the molecular formula C55H69Cl2N5O11S2 and a molecular weight of 1111.22 g/mol. Its IUPAC name is acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide.

Molecular Properties

• Compound Name: acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide
• PubChem CID: 159099925
• Molecular Formula: C55H69Cl2N5O11S2
• Molecular Weight: 1111.22 g/mol
• Exact Mass: 1109.38
• IUPAC Name: acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide
• SMILES: C/C=C\C[C@H](C)CS(N)(=O)=NC(=O)c1ccc(OC[C@@]2(OC)CCCc3cc(Cl)ccc32)c([N+](=O)[O-])c1.C/C=C\C[C@H](C)CS(N)(=O)=NC(=O)c1ccc2c(c1)CC[C@@]1(CCCc3cc(Cl)ccc31)CO2.CC(=O)O
• InChI: InChI=1S/C27H33ClN2O3S.C26H32ClN3O6S.C2H4O2/c1-3-4-6-19(2)17-34(29,32)30-26(31)22-8-11-25-21(15-22)12-14-27(18-33-25)13-5-7-20-16-23(28)9-10-24(20)27;1-4-5-7-18(2)16-37(28,34)29-25(31)20-9-12-24(23(15-20)30(32)33)36-17-26(35-3)13-6-8-19-14-21(27)10-11-22(19)26;1-2(3)4/h3-4,8-11,15-16,19H,5-7,12-14,17-18H2,1-2H3,(H2,29,30,31,32);4-5,9-12,14-15,18H,6-8,13,16-17H2,1-3H3,(H2,28,29,31,34);1H3,(H,3,4)/b4-3-;5-4-;/t19-,27-,34?;18-,26-,37?;/m00./s1
• InChIKey: LYFXSIUXPZARKX-MKMVPRQWSA-N
• XLogP: 11.70
• TPSA: 253.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.22
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide?

The IUPAC name of acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide (CID 159099925) is acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide.

What is the SMILES notation for acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide?

The canonical SMILES for acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide is C/C=C\C[C@H](C)CS(N)(=O)=NC(=O)c1ccc(OC[C@@]2(OC)CCCc3cc(Cl)ccc32)c([N+](=O)[O-])c1.C/C=C\C[C@H](C)CS(N)(=O)=NC(=O)c1ccc2c(c1)CC[C@@]1(CCCc3cc(Cl)ccc31)CO2.CC(=O)O.

What is the InChIKey of acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide?

The InChIKey is LYFXSIUXPZARKX-MKMVPRQWSA-N. The full InChI is InChI=1S/C27H33ClN2O3S.C26H32ClN3O6S.C2H4O2/c1-3-4-6-19(2)17-34(29,32)30-26(31)22-8-11-25-21(15-22)12-14-27(18-33-25)13-5-7-20-16-23(28)9-10-24(20)27;1-4-5-7-18(2)16-37(28,34)29-25(31)20-9-12-24(23(15-20)30(32)33)36-17-26(35-3)13-6-8-19-14-21(27)10-11-22(19)26;1-2(3)4/h3-4,8-11,15-16,19H,5-7,12-14,17-18H2,1-2H3,(H2,29,30,31,32);4-5,9-12,14-15,18H,6-8,13,16-17H2,1-3H3,(H2,28,29,31,34);1H3,(H,3,4)/b4-3-;5-4-;/t19-,27-,34?;18-,26-,37?;/m00./s1.

What are the key properties of acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide?

acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide has a molecular weight of 1111.22 g/mol, XLogP of 11.70, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide is sourced from PubChem (CID 159099925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).