(2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide

C38H50N6O7 — CID 176837903

About (2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide

(2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide (PubChem CID 176837903) has the molecular formula C38H50N6O7 and a molecular weight of 702.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide
• PubChem CID: 176837903
• Molecular Formula: C38H50N6O7
• Molecular Weight: 702.85 g/mol
• Exact Mass: 702.37
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide
• SMILES: CCCCN(CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC)C(=O)[C@H](CC(C)C)NC[C@H](CC(N)=O)NC(C)=O
• InChI: InChI=1S/C38H50N6O7/c1-6-8-14-43(36(48)31(16-22(3)4)40-19-24(17-33(39)46)41-23(5)45)15-13-25-26-11-9-10-12-30(26)42-34-27(25)20-44-32(34)18-29-28(35(44)47)21-51-37(49)38(29,50)7-2/h9-12,18,22,24,31,40,50H,6-8,13-17,19-21H2,1-5H3,(H2,39,46)(H,41,45)/t24-,31-,38-/m0/s1
• InChIKey: JUDIAKMCGFUOEQ-LTKXBDPISA-N
• XLogP: 2.64
• TPSA: 185.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.85
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide (CID 176837903) is (2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide is CCCCN(CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC)C(=O)[C@H](CC(C)C)NC[C@H](CC(N)=O)NC(C)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide?

The InChIKey is JUDIAKMCGFUOEQ-LTKXBDPISA-N. The full InChI is InChI=1S/C38H50N6O7/c1-6-8-14-43(36(48)31(16-22(3)4)40-19-24(17-33(39)46)41-23(5)45)15-13-25-26-11-9-10-12-30(26)42-34-27(25)20-44-32(34)18-29-28(35(44)47)21-51-37(49)38(29,50)7-2/h9-12,18,22,24,31,40,50H,6-8,13-17,19-21H2,1-5H3,(H2,39,46)(H,41,45)/t24-,31-,38-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide has a molecular weight of 702.85 g/mol, XLogP of 2.64, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutyl]amino]-N-butyl-N-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-4-methylpentanamide is sourced from PubChem (CID 176837903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).