[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate (PubChem CID 167632045) has the molecular formula C65H91ClN6O16 and a molecular weight of 1247.92 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate.

Molecular Properties

Compound Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate
PubChem CID	167632045
Molecular Formula	C65H91ClN6O16
Molecular Weight	1247.92 g/mol
Exact Mass	1246.62
IUPAC Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate
SMILES	COc1cc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(=O)C2CCC2)C(C)C)ccc1C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
InChI	InChI=1S/C65H91ClN6O16/c1-37(2)46(34-44(73)22-14-12-13-15-24-49(74)43-20-17-21-43)59(77)69-47(23-18-28-68-62(67)80)50(75)31-41-26-27-45(51(32-41)83-9)60(78)71(7)40(5)61(79)87-55-35-56(76)72(8)48-30-42(33-52(84-10)57(48)66)29-38(3)19-16-25-54(85-11)65(82)36-53(86-63(81)70-65)39(4)58-64(55,6)88-58/h16,19,25-27,30,32-33,37,39-40,43,46-47,53-55,58,82H,12-15,17-18,20-24,28-29,31,34-36H2,1-11H3,(H,69,77)(H,70,81)(H3,67,68,80)/b25-16+,38-19+/t39-,40+,46?,47+,53+,54-,55+,58+,64+,65+/m1/s1
InChIKey	MNBAWTUZFVQTAW-CITKIKJNSA-N
XLogP	7.82
TPSA	301.13 Å²
H-Bond Donors	5
H-Bond Acceptors	16
Rotatable Bonds	27
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.92
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate (CID 167632045) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate is COc1cc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(=O)C2CCC2)C(C)C)ccc1C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate?

The InChIKey is MNBAWTUZFVQTAW-CITKIKJNSA-N. The full InChI is InChI=1S/C65H91ClN6O16/c1-37(2)46(34-44(73)22-14-12-13-15-24-49(74)43-20-17-21-43)59(77)69-47(23-18-28-68-62(67)80)50(75)31-41-26-27-45(51(32-41)83-9)60(78)71(7)40(5)61(79)87-55-35-56(76)72(8)48-30-42(33-52(84-10)57(48)66)29-38(3)19-16-25-54(85-11)65(82)36-53(86-63(81)70-65)39(4)58-64(55,6)88-58/h16,19,25-27,30,32-33,37,39-40,43,46-47,53-55,58,82H,12-15,17-18,20-24,28-29,31,34-36H2,1-11H3,(H,69,77)(H,70,81)(H3,67,68,80)/b25-16+,38-19+/t39-,40+,46?,47+,53+,54-,55+,58+,64+,65+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate?

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2-methoxybenzoyl]-methylamino]propanoate is sourced from PubChem (CID 167632045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).