(2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide

C60H82N10O19 — CID 176837944

About (2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide

(2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide (PubChem CID 176837944) has the molecular formula C60H82N10O19 and a molecular weight of 1247.37 g/mol. Its IUPAC name is (2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide
• PubChem CID: 176837944
• Molecular Formula: C60H82N10O19
• Molecular Weight: 1247.37 g/mol
• Exact Mass: 1246.58
• IUPAC Name: (2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide
• SMILES: CCCCN(CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC)C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C60H82N10O19/c1-5-7-18-68(19-14-40-41-10-8-9-11-45(41)66-54-42(40)36-70-47(54)33-44-43(58(70)80)37-89-59(81)60(44,82)6-2)53(76)35-63-57(79)46(34-48(61)71)67-56(78)39(4)65-55(77)38(3)64-50(73)16-21-83-23-25-85-27-29-87-31-32-88-30-28-86-26-24-84-22-17-62-49(72)15-20-69-51(74)12-13-52(69)75/h8-13,33,38-39,46,82H,5-7,14-32,34-37H2,1-4H3,(H2,61,71)(H,62,72)(H,63,79)(H,64,73)(H,65,77)(H,67,78)/t38-,39-,46-,60-/m0/s1
• InChIKey: XCEMRSZGQMOPGN-XWHWZQTDSA-N
• XLogP: -1.34
• TPSA: 383.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.37
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide (CID 176837944) is (2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide is CCCCN(CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC)C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide?

The InChIKey is XCEMRSZGQMOPGN-XWHWZQTDSA-N. The full InChI is InChI=1S/C60H82N10O19/c1-5-7-18-68(19-14-40-41-10-8-9-11-45(41)66-54-42(40)36-70-47(54)33-44-43(58(70)80)37-89-59(81)60(44,82)6-2)53(76)35-63-57(79)46(34-48(61)71)67-56(78)39(4)65-55(77)38(3)64-50(73)16-21-83-23-25-85-27-29-87-31-32-88-30-28-86-26-24-84-22-17-62-49(72)15-20-69-51(74)12-13-52(69)75/h8-13,33,38-39,46,82H,5-7,14-32,34-37H2,1-4H3,(H2,61,71)(H,62,72)(H,63,79)(H,64,73)(H,65,77)(H,67,78)/t38-,39-,46-,60-/m0/s1.

What are the key properties of (2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide?

(2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide has a molecular weight of 1247.37 g/mol, XLogP of -1.34, 41 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[butyl-[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]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide is sourced from PubChem (CID 176837944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).