(2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide

C56H75ClF2N10O13S — CID 167296233

About (2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide

(2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide (PubChem CID 167296233) has the molecular formula C56H75ClF2N10O13S and a molecular weight of 1201.79 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide
• PubChem CID: 167296233
• Molecular Formula: C56H75ClF2N10O13S
• Molecular Weight: 1201.79 g/mol
• Exact Mass: 1200.49
• IUPAC Name: (2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OCNc1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)NCCCCN3C(=O)C=CC3=O)C(C)C)cc1F)[C@@]1(C)C[C@@H](O1)[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C56H75ClF2N10O13S/c1-30(2)49(66-53(83)62-18-9-10-20-69-45(70)16-17-46(69)71)51(74)64-36(14-12-19-61-52(60)75)50(73)65-38-25-34(58)37(24-35(38)59)63-29-80-44-26-47(72)68(6)39-22-33(23-40(78-7)48(39)57)21-31(3)13-11-15-43(79-8)56(77)28-41(81-54(76)67-56)32(4)42-27-55(44,5)82-42/h11,13,15-17,22-25,30,32,36,41-44,49,63,77H,9-10,12,14,18-21,26-29H2,1-8H3,(H,64,74)(H,65,73)(H,67,76)(H3,60,61,75)(H2,62,66,83)/b15-11+,31-13+/t32-,36+,41+,42-,43-,44+,49+,55-,56+/m1/s1
• InChIKey: NGKNUGPXHQQOCR-KZMPPOTQSA-N
• XLogP: 4.94
• TPSA: 302.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.79
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide?

The IUPAC name of (2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide (CID 167296233) is (2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide?

The canonical SMILES for (2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OCNc1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)NCCCCN3C(=O)C=CC3=O)C(C)C)cc1F)[C@@]1(C)C[C@@H](O1)[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of (2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide?

The InChIKey is NGKNUGPXHQQOCR-KZMPPOTQSA-N. The full InChI is InChI=1S/C56H75ClF2N10O13S/c1-30(2)49(66-53(83)62-18-9-10-20-69-45(70)16-17-46(69)71)51(74)64-36(14-12-19-61-52(60)75)50(73)65-38-25-34(58)37(24-35(38)59)63-29-80-44-26-47(72)68(6)39-22-33(23-40(78-7)48(39)57)21-31(3)13-11-15-43(79-8)56(77)28-41(81-54(76)67-56)32(4)42-27-55(44,5)82-42/h11,13,15-17,22-25,30,32,36,41-44,49,63,77H,9-10,12,14,18-21,26-29H2,1-8H3,(H,64,74)(H,65,73)(H,67,76)(H3,60,61,75)(H2,62,66,83)/b15-11+,31-13+/t32-,36+,41+,42-,43-,44+,49+,55-,56+/m1/s1.

What are the key properties of (2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide?

(2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide has a molecular weight of 1201.79 g/mol, XLogP of 4.94, 21 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-N-[4-[[(1S,2S,3R,5R,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[19.3.1.13,5.110,14]heptacosa-10,12,14(26),16,18-pentaen-6-yl]oxymethylamino]-2,5-difluorophenyl]-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanamide is sourced from PubChem (CID 167296233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).