[(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate

C60H84ClN7O14 — CID 159147818

About [(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate

[(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate (PubChem CID 159147818) has the molecular formula C60H84ClN7O14 and a molecular weight of 1162.82 g/mol. Its IUPAC name is [(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate
• PubChem CID: 159147818
• Molecular Formula: C60H84ClN7O14
• Molecular Weight: 1162.82 g/mol
• Exact Mass: 1161.58
• IUPAC Name: [(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCC(C)=O)C(C)C)cc1)[C@]1(C)O[C@H]1[C@H](C)[C@H]1CC(=O)NC(C1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C60H84ClN7O14/c1-34(2)54(66-50(71)20-13-12-17-36(4)69)46(70)30-41(18-15-25-63-58(62)76)56(74)64-43-23-21-39(22-24-43)33-80-59(77)67(8)38(6)57(75)81-49-32-52(73)68(9)45-27-40(28-48(79-11)53(45)61)26-35(3)16-14-19-47(78-10)44-29-42(31-51(72)65-44)37(5)55-60(49,7)82-55/h14,16,19,21-24,27-28,34,37-38,41-42,44,47,49,54-55H,12-13,15,17-18,20,25-26,29-33H2,1-11H3,(H,64,74)(H,65,72)(H,66,71)(H3,62,63,76)/b19-14+,35-16+/t37-,38+,41-,42-,44?,47?,49+,54+,55+,60+/m1/s1
• InChIKey: KIXGDOXYRPGITD-NFLFJGBMSA-N
• XLogP: 7.28
• TPSA: 283.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.82
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate?

The IUPAC name of [(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate (CID 159147818) is [(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate.

What is the SMILES notation for [(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate?

The canonical SMILES for [(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCC(C)=O)C(C)C)cc1)[C@]1(C)O[C@H]1[C@H](C)[C@H]1CC(=O)NC(C1)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate?

The InChIKey is KIXGDOXYRPGITD-NFLFJGBMSA-N. The full InChI is InChI=1S/C60H84ClN7O14/c1-34(2)54(66-50(71)20-13-12-17-36(4)69)46(70)30-41(18-15-25-63-58(62)76)56(74)64-43-23-21-39(22-24-43)33-80-59(77)67(8)38(6)57(75)81-49-32-52(73)68(9)45-27-40(28-48(79-11)53(45)61)26-35(3)16-14-19-47(78-10)44-29-42(31-51(72)65-44)37(5)55-60(49,7)82-55/h14,16,19,21-24,27-28,34,37-38,41-42,44,47,49,54-55H,12-13,15,17-18,20,25-26,29-33H2,1-11H3,(H,64,74)(H,65,72)(H,66,71)(H3,62,63,76)/b19-14+,35-16+/t37-,38+,41-,42-,44?,47?,49+,54+,55+,60+/m1/s1.

What are the key properties of [(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate?

[(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate has a molecular weight of 1162.82 g/mol, XLogP of 7.28, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,5S,6S,16E,18E)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate is sourced from PubChem (CID 159147818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).