(2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide

C34H40ClFN6O8 — CID 172594610

About (2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 172594610) has the molecular formula C34H40ClFN6O8 and a molecular weight of 715.18 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 172594610
• Molecular Formula: C34H40ClFN6O8
• Molecular Weight: 715.18 g/mol
• Exact Mass: 714.26
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)cc1c2CNC(=O)C[C@H](C)OCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C
• InChI: InChI=1S/C34H40ClFN6O8/c1-6-34(48)22-9-26-29-20(12-42(26)32(46)21(22)13-49-33(34)47)19(18-8-23(35)24(36)10-25(18)41-29)11-38-27(43)7-16(4)50-14-39-30(44)17(5)40-31(45)28(37)15(2)3/h8-10,15-17,28,48H,6-7,11-14,37H2,1-5H3,(H,38,43)(H,39,44)(H,40,45)/t16-,17-,28-,34-/m0/s1
• InChIKey: DJMMVWSQIYBPSR-IYEKITRTSA-N
• XLogP: 1.85
• TPSA: 203.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.18
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 172594610) is (2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)cc1c2CNC(=O)C[C@H](C)OCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is DJMMVWSQIYBPSR-IYEKITRTSA-N. The full InChI is InChI=1S/C34H40ClFN6O8/c1-6-34(48)22-9-26-29-20(12-42(26)32(46)21(22)13-49-33(34)47)19(18-8-23(35)24(36)10-25(18)41-29)11-38-27(43)7-16(4)50-14-39-30(44)17(5)40-31(45)28(37)15(2)3/h8-10,15-17,28,48H,6-7,11-14,37H2,1-5H3,(H,38,43)(H,39,44)(H,40,45)/t16-,17-,28-,34-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide?

(2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 715.18 g/mol, XLogP of 1.85, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-4-[[(19S)-7-chloro-19-ethyl-6-fluoro-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]methylamino]-4-oxobutan-2-yl]oxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 172594610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).