2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate

C52H70N12O14 — CID 139356435

About 2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate

2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate (PubChem CID 139356435) has the molecular formula C52H70N12O14 and a molecular weight of 1087.20 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate
• PubChem CID: 139356435
• Molecular Formula: C52H70N12O14
• Molecular Weight: 1087.20 g/mol
• Exact Mass: 1086.51
• IUPAC Name: 2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate
• SMILES: CC(C)[C@H](NC(=O)CCCC(=O)NCc1ccc(COc2n[nH]c3nc[nH]c23)cc1)C(=O)NCC(=O)Nc1ccc(COC(=O)NCCOCCOCCOCCOC(=O)NNC(=O)CC[C@@H](N)Cc2ccc(O)cc2)cc1
• InChI: InChI=1S/C52H70N12O14/c1-34(2)46(60-43(67)5-3-4-42(66)55-29-36-6-8-37(9-7-36)31-77-50-47-48(62-63-50)58-33-57-47)49(70)56-30-45(69)59-40-15-10-38(11-16-40)32-78-51(71)54-20-21-73-22-23-74-24-25-75-26-27-76-52(72)64-61-44(68)19-14-39(53)28-35-12-17-41(65)18-13-35/h6-13,15-18,33-34,39,46,65H,3-5,14,19-32,53H2,1-2H3,(H,54,71)(H,55,66)(H,56,70)(H,59,69)(H,60,67)(H,61,68)(H,64,72)(H2,57,58,62,63)/t39-,46+/m1/s1
• InChIKey: HFUJRKDJSANZQM-ZCTIQRDBSA-N
• XLogP: 2.64
• TPSA: 362.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.20
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate?

The IUPAC name of 2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate (CID 139356435) is 2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate.

What is the SMILES notation for 2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate?

The canonical SMILES for 2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate is CC(C)[C@H](NC(=O)CCCC(=O)NCc1ccc(COc2n[nH]c3nc[nH]c23)cc1)C(=O)NCC(=O)Nc1ccc(COC(=O)NCCOCCOCCOCCOC(=O)NNC(=O)CC[C@@H](N)Cc2ccc(O)cc2)cc1.

What is the InChIKey of 2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate?

The InChIKey is HFUJRKDJSANZQM-ZCTIQRDBSA-N. The full InChI is InChI=1S/C52H70N12O14/c1-34(2)46(60-43(67)5-3-4-42(66)55-29-36-6-8-37(9-7-36)31-77-50-47-48(62-63-50)58-33-57-47)49(70)56-30-45(69)59-40-15-10-38(11-16-40)32-78-51(71)54-20-21-73-22-23-74-24-25-75-26-27-76-52(72)64-61-44(68)19-14-39(53)28-35-12-17-41(65)18-13-35/h6-13,15-18,33-34,39,46,65H,3-5,14,19-32,53H2,1-2H3,(H,54,71)(H,55,66)(H,56,70)(H,59,69)(H,60,67)(H,61,68)(H,64,72)(H2,57,58,62,63)/t39-,46+/m1/s1.

What are the key properties of 2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate?

2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate has a molecular weight of 1087.20 g/mol, XLogP of 2.64, 34 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate is sourced from PubChem (CID 139356435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).