(2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

C49H63N7O11 — CID 177323787

About (2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 177323787) has the molecular formula C49H63N7O11 and a molecular weight of 926.08 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 177323787
• Molecular Formula: C49H63N7O11
• Molecular Weight: 926.08 g/mol
• Exact Mass: 925.46
• IUPAC Name: (2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(O)CC(C)(C)COCC(C)(C)CNC(=O)CCN3C(=O)C=CC3=O)C(C)C)c3c1c2CCC3
• InChI: InChI=1S/C49H63N7O11/c1-9-49(65)32-19-35-42-30(21-56(35)45(63)31(32)22-67-46(49)64)28-11-10-12-29-33(13-14-34(52-42)40(28)29)53-43(61)27(4)51-44(62)41(26(2)3)54-37(58)20-47(5,6)24-66-25-48(7,8)23-50-36(57)17-18-55-38(59)15-16-39(55)60/h13-16,19,26-27,37,41,54,58,65H,9-12,17-18,20-25H2,1-8H3,(H,50,57)(H,51,62)(H,53,61)/t27-,37?,41-,49-/m0/s1
• InChIKey: UOLVRLNSUIAGJD-DSWQIAGGSA-N
• XLogP: 2.83
• TPSA: 247.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.08
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 177323787) is (2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(O)CC(C)(C)COCC(C)(C)CNC(=O)CCN3C(=O)C=CC3=O)C(C)C)c3c1c2CCC3.

What is the InChIKey of (2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is UOLVRLNSUIAGJD-DSWQIAGGSA-N. The full InChI is InChI=1S/C49H63N7O11/c1-9-49(65)32-19-35-42-30(21-56(35)45(63)31(32)22-67-46(49)64)28-11-10-12-29-33(13-14-34(52-42)40(28)29)53-43(61)27(4)51-44(62)41(26(2)3)54-37(58)20-47(5,6)24-66-25-48(7,8)23-50-36(57)17-18-55-38(59)15-16-39(55)60/h13-16,19,26-27,37,41,54,58,65H,9-12,17-18,20-25H2,1-8H3,(H,50,57)(H,51,62)(H,53,61)/t27-,37?,41-,49-/m0/s1.

What are the key properties of (2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

(2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 926.08 g/mol, XLogP of 2.83, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-1-hydroxy-3,3-dimethylbutyl]amino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 177323787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).