N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide

C28H24ClN3O7 — CID 167472469

About N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide

N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide (PubChem CID 167472469) has the molecular formula C28H24ClN3O7 and a molecular weight of 549.97 g/mol. Its IUPAC name is N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide
• PubChem CID: 167472469
• Molecular Formula: C28H24ClN3O7
• Molecular Weight: 549.97 g/mol
• Exact Mass: 549.13
• IUPAC Name: N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)c3occc3c1c2CNC(=O)C(O)C1CC1
• InChI: InChI=1S/C28H24ClN3O7/c1-2-28(37)17-7-20-22-15(10-32(20)26(35)16(17)11-39-27(28)36)14(9-30-25(34)23(33)12-3-4-12)21-13-5-6-38-24(13)18(29)8-19(21)31-22/h5-8,12,23,33,37H,2-4,9-11H2,1H3,(H,30,34)/t23?,28-/m0/s1
• InChIKey: RGJBTHPMPWWQDU-WOKNPCPGSA-N
• XLogP: 2.87
• TPSA: 143.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.97
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide?

The IUPAC name of N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide (CID 167472469) is N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide.

What is the SMILES notation for N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide?

The canonical SMILES for N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)c3occc3c1c2CNC(=O)C(O)C1CC1.

What is the InChIKey of N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide?

The InChIKey is RGJBTHPMPWWQDU-WOKNPCPGSA-N. The full InChI is InChI=1S/C28H24ClN3O7/c1-2-28(37)17-7-20-22-15(10-32(20)26(35)16(17)11-39-27(28)36)14(9-30-25(34)23(33)12-3-4-12)21-13-5-6-38-24(13)18(29)8-19(21)31-22/h5-8,12,23,33,37H,2-4,9-11H2,1H3,(H,30,34)/t23?,28-/m0/s1.

What are the key properties of N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide?

N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide has a molecular weight of 549.97 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-21-chloro-5-ethyl-5-hydroxy-6,10-dioxo-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,17,20,22-octaen-14-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide is sourced from PubChem (CID 167472469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).