(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide

C46H61N21O6 — CID 87971191

IUPAC(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide
SMILESNCCCC[C@@H](NC(=O)Cn1cnnn1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cn3cnnn3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cn3cnnn3)cc2)cc1
InChIInChI=1S/C46H61N21O6/c47-22-4-1-7-37(56-40(68)25-65-28-50-59-62-65)44(71)53-34-16-10-31(11-17-34)43(32-12-18-35(19-13-32)54-45(72)38(8-2-5-23-48)57-41(69)26-66-29-51-60-63-66)33-14-20-36(21-15-33)55-46(73)39(9-3-6-24-49)58-42(70)27-67-30-52-61-64-67/h10-21,28-30,37-39,43H,1-9,22-27,47-49H2,(H,53,71)(H,54,72)(H,55,73)(H,56,68)(H,57,69)(H,58,70)/t37-,38-,39-/m1/s1
InChIKeyWUEMTAUDGUBFGO-CCUSMBMVSA-N
MW1004.13 g/mol
LogP-0.42
Rot. Bonds30

About (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide

(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide (PubChem CID 87971191) has the molecular formula C46H61N21O6 and a molecular weight of 1004.13 g/mol. Its IUPAC name is (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide
PubChem CID87971191
Molecular FormulaC46H61N21O6
Molecular Weight1004.13 g/mol
Exact Mass1003.51
IUPAC Name(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide
SMILESNCCCC[C@@H](NC(=O)Cn1cnnn1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cn3cnnn3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cn3cnnn3)cc2)cc1
InChIInChI=1S/C46H61N21O6/c47-22-4-1-7-37(56-40(68)25-65-28-50-59-62-65)44(71)53-34-16-10-31(11-17-34)43(32-12-18-35(19-13-32)54-45(72)38(8-2-5-23-48)57-41(69)26-66-29-51-60-63-66)33-14-20-36(21-15-33)55-46(73)39(9-3-6-24-49)58-42(70)27-67-30-52-61-64-67/h10-21,28-30,37-39,43H,1-9,22-27,47-49H2,(H,53,71)(H,54,72)(H,55,73)(H,56,68)(H,57,69)(H,58,70)/t37-,38-,39-/m1/s1
InChIKeyWUEMTAUDGUBFGO-CCUSMBMVSA-N
XLogP-0.42
TPSA383.46 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.13
LogP ≤ 5-0.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide?
The IUPAC name of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide (CID 87971191) is (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide.
What is the SMILES notation for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide?
The canonical SMILES for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide is NCCCC[C@@H](NC(=O)Cn1cnnn1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cn3cnnn3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cn3cnnn3)cc2)cc1.
What is the InChIKey of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide?
The InChIKey is WUEMTAUDGUBFGO-CCUSMBMVSA-N. The full InChI is InChI=1S/C46H61N21O6/c47-22-4-1-7-37(56-40(68)25-65-28-50-59-62-65)44(71)53-34-16-10-31(11-17-34)43(32-12-18-35(19-13-32)54-45(72)38(8-2-5-23-48)57-41(69)26-66-29-51-60-63-66)33-14-20-36(21-15-33)55-46(73)39(9-3-6-24-49)58-42(70)27-67-30-52-61-64-67/h10-21,28-30,37-39,43H,1-9,22-27,47-49H2,(H,53,71)(H,54,72)(H,55,73)(H,56,68)(H,57,69)(H,58,70)/t37-,38-,39-/m1/s1.
What are the key properties of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide?
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide has a molecular weight of 1004.13 g/mol, XLogP of -0.42, 30 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide is sourced from PubChem (CID 87971191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).