(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide

C44H62N4O5 — CID 158255147

IUPAC(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
SMILESCC(C)C[C@@H](NC(=O)C(CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CC1)CC(C(=O)C1CC1)C2
InChIInChI=1S/C44H62N4O5/c1-30(2)23-38(47-42(52)35(24-31-11-5-3-6-12-31)27-39(49)37(46)25-32-13-7-4-8-14-32)40(50)26-34(15-9-10-20-45)43(53)48-21-18-44(19-22-48)28-36(29-44)41(51)33-16-17-33/h3-8,11-14,30,33-38H,9-10,15-29,45-46H2,1-2H3,(H,47,52)/t34-,35?,37+,38+/m0/s1
InChIKeyLSTSTVGWCABIQQ-HDRLPUHFSA-N
MW727.00 g/mol
LogP5.61
Rot. Bonds21

About (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide (PubChem CID 158255147) has the molecular formula C44H62N4O5 and a molecular weight of 727.00 g/mol. Its IUPAC name is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide.

Molecular Properties

Compound Name(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
PubChem CID158255147
Molecular FormulaC44H62N4O5
Molecular Weight727.00 g/mol
Exact Mass726.47
IUPAC Name(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
SMILESCC(C)C[C@@H](NC(=O)C(CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CC1)CC(C(=O)C1CC1)C2
InChIInChI=1S/C44H62N4O5/c1-30(2)23-38(47-42(52)35(24-31-11-5-3-6-12-31)27-39(49)37(46)25-32-13-7-4-8-14-32)40(50)26-34(15-9-10-20-45)43(53)48-21-18-44(19-22-48)28-36(29-44)41(51)33-16-17-33/h3-8,11-14,30,33-38H,9-10,15-29,45-46H2,1-2H3,(H,47,52)/t34-,35?,37+,38+/m0/s1
InChIKeyLSTSTVGWCABIQQ-HDRLPUHFSA-N
XLogP5.61
TPSA152.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.00
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(cyclopropylcarbamoylamino)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 158188350
7-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-N-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 158408412
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265311
1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid
CID 161257303
(2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[4.4]nonan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide
CID 161191573
(2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide
CID 161191572
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265278
4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid
CID 58413662
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyrazin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265269
4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[4-(1,3-dihydroxypropan-2-ylamino)butyl]-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid
CID 159765907
methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate
CID 159488830
(2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265314

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?
The IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide (CID 158255147) is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide.
What is the SMILES notation for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?
The canonical SMILES for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide is CC(C)C[C@@H](NC(=O)C(CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CC1)CC(C(=O)C1CC1)C2.
What is the InChIKey of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?
The InChIKey is LSTSTVGWCABIQQ-HDRLPUHFSA-N. The full InChI is InChI=1S/C44H62N4O5/c1-30(2)23-38(47-42(52)35(24-31-11-5-3-6-12-31)27-39(49)37(46)25-32-13-7-4-8-14-32)40(50)26-34(15-9-10-20-45)43(53)48-21-18-44(19-22-48)28-36(29-44)41(51)33-16-17-33/h3-8,11-14,30,33-38H,9-10,15-29,45-46H2,1-2H3,(H,47,52)/t34-,35?,37+,38+/m0/s1.
What are the key properties of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide has a molecular weight of 727.00 g/mol, XLogP of 5.61, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 158255147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).