[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate

C52H61N9O14 — CID 178118018

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate (PubChem CID 178118018) has the molecular formula C52H61N9O14 and a molecular weight of 1036.11 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate
• PubChem CID: 178118018
• Molecular Formula: C52H61N9O14
• Molecular Weight: 1036.11 g/mol
• Exact Mass: 1035.43
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1)OCCO3
• InChI: InChI=1S/C52H61N9O14/c1-4-52(71)35-22-38-45-33(25-61(38)48(67)34(35)27-74-49(52)68)32(31-21-39-40(23-37(31)57-45)73-20-19-72-39)24-55-51(70)75-26-29-11-13-30(14-12-29)56-46(65)36(9-8-17-54-50(53)69)58-47(66)44(28(2)3)59-41(62)10-6-5-7-18-60-42(63)15-16-43(60)64/h11-14,21-23,28,36,44,71H,4-10,15-20,24-27H2,1-3H3,(H,55,70)(H,56,65)(H,58,66)(H,59,62)(H3,53,54,69)/t36-,44-,52-/m0/s1
• InChIKey: XMYMRYBJJQJXHD-NZQGWXLVSA-N
• XLogP: 3.00
• TPSA: 318.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.11
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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 [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate (CID 178118018) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1)OCCO3.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate?

The InChIKey is XMYMRYBJJQJXHD-NZQGWXLVSA-N. The full InChI is InChI=1S/C52H61N9O14/c1-4-52(71)35-22-38-45-33(25-61(38)48(67)34(35)27-74-49(52)68)32(31-21-39-40(23-37(31)57-45)73-20-19-72-39)24-55-51(70)75-26-29-11-13-30(14-12-29)56-46(65)36(9-8-17-54-50(53)69)58-47(66)44(28(2)3)59-41(62)10-6-5-7-18-60-42(63)15-16-43(60)64/h11-14,21-23,28,36,44,71H,4-10,15-20,24-27H2,1-3H3,(H,55,70)(H,56,65)(H,58,66)(H,59,62)(H3,53,54,69)/t36-,44-,52-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate has a molecular weight of 1036.11 g/mol, XLogP of 3.00, 21 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[(18S)-18-ethyl-18-hydroxy-19,23-dioxo-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methyl]carbamate is sourced from PubChem (CID 178118018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).