[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-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-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate (PubChem CID 167706319) has the molecular formula C63H84BrClF2N6O14 and a molecular weight of 1302.75 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate.

Molecular Properties

Compound Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate
PubChem CID	167706319
Molecular Formula	C63H84BrClF2N6O14
Molecular Weight	1302.75 g/mol
Exact Mass	1300.49
IUPAC Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate
SMILES	C=C(CBr)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1cc(F)c(C(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)cc1F)C(C)C
InChI	InChI=1S/C63H84BrClF2N6O14/c1-34(2)43(29-42(74)19-14-12-13-15-21-49(75)37(5)33-64)57(78)70-47(20-17-23-69-60(68)81)50(76)28-41-27-46(67)44(30-45(41)66)58(79)72(9)39(7)59(80)86-53-31-54(77)73(10)48-26-40(25-36(4)55(48)65)24-35(3)18-16-22-52(84-11)63(83)32-51(85-61(82)71-63)38(6)56-62(53,8)87-56/h16,18,22,25-27,30,34,38-39,43,47,51-53,56,83H,5,12-15,17,19-21,23-24,28-29,31-33H2,1-4,6-11H3,(H,70,78)(H,71,82)(H3,68,69,81)/b22-16+,35-18+/t38-,39+,43+,47+,51+,52-,53+,56+,62+,63+/m1/s1
InChIKey	SLNFPQCPZYSONW-HBWZYHGQSA-N
XLogP	8.54
TPSA	282.67 Å²
H-Bond Donors	5
H-Bond Acceptors	14
Rotatable Bonds	26
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.75
LogP ≤ 5	8.54
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-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-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate (CID 167706319) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate is C=C(CBr)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1cc(F)c(C(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)cc1F)C(C)C.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate?

The InChIKey is SLNFPQCPZYSONW-HBWZYHGQSA-N. The full InChI is InChI=1S/C63H84BrClF2N6O14/c1-34(2)43(29-42(74)19-14-12-13-15-21-49(75)37(5)33-64)57(78)70-47(20-17-23-69-60(68)81)50(76)28-41-27-46(67)44(30-45(41)66)58(79)72(9)39(7)59(80)86-53-31-54(77)73(10)48-26-40(25-36(4)55(48)65)24-35(3)18-16-22-52(84-11)63(83)32-51(85-61(82)71-63)38(6)56-62(53,8)87-56/h16,18,22,25-27,30,34,38-39,43,47,51-53,56,83H,5,12-15,17,19-21,23-24,28-29,31-33H2,1-4,6-11H3,(H,70,78)(H,71,82)(H3,68,69,81)/b22-16+,35-18+/t38-,39+,43+,47+,51+,52-,53+,56+,62+,63+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate?

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate is sourced from PubChem (CID 167706319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).