[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate

C42H53N11O8 — CID 167089794

About [4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate (PubChem CID 167089794) has the molecular formula C42H53N11O8 and a molecular weight of 839.95 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate
• PubChem CID: 167089794
• Molecular Formula: C42H53N11O8
• Molecular Weight: 839.95 g/mol
• Exact Mass: 839.41
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate
• SMILES: CC(C)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCOc2ccc3cc2OCCCN(C)c2ccncc2NC(=O)c2nc-3cnc2N)cc1
• InChI: InChI=1S/C42H53N11O8/c1-26(2)21-36(54)50-30(7-4-15-46-41(44)57)39(55)49-29-11-8-27(9-12-29)25-61-42(58)47-16-5-19-59-34-13-10-28-22-35(34)60-20-6-18-53(3)33-14-17-45-23-32(33)52-40(56)37-38(43)48-24-31(28)51-37/h8-14,17,22-24,26,30H,4-7,15-16,18-21,25H2,1-3H3,(H2,43,48)(H,47,58)(H,49,55)(H,50,54)(H,52,56)(H3,44,46,57)/t30-/m0/s1
• InChIKey: NWMHOEAIRPPMRJ-PMERELPUSA-N
• XLogP: 4.20
• TPSA: 267.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.95
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate (CID 167089794) is [4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate is CC(C)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCOc2ccc3cc2OCCCN(C)c2ccncc2NC(=O)c2nc-3cnc2N)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate?

The InChIKey is NWMHOEAIRPPMRJ-PMERELPUSA-N. The full InChI is InChI=1S/C42H53N11O8/c1-26(2)21-36(54)50-30(7-4-15-46-41(44)57)39(55)49-29-11-8-27(9-12-29)25-61-42(58)47-16-5-19-59-34-13-10-28-22-35(34)60-20-6-18-53(3)33-14-17-45-23-32(33)52-40(56)37-38(43)48-24-31(28)51-37/h8-14,17,22-24,26,30H,4-7,15-16,18-21,25H2,1-3H3,(H2,43,48)(H,47,58)(H,49,55)(H,50,54)(H,52,56)(H3,44,46,57)/t30-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate has a molecular weight of 839.95 g/mol, XLogP of 4.20, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-19-oxa-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate is sourced from PubChem (CID 167089794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).