[4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate

C61H91N9O10 — CID 45269413

IUPAC[4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate
SMILESCCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2cc(C(=O)OCCCC(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)C(C)C)ccc2c1)C(C)CC
InChIInChI=1S/C61H91N9O10/c1-10-12-27-63-53(73)37-51(71)49(31-38(3)4)68-60(77)56(40(7)11-2)70-54(74)33-42-22-23-44-34-46(25-24-43(44)32-42)61(78)80-30-17-21-52(72)69-55(39(5)6)59(76)67-48(20-13-14-26-62)58(75)65-29-15-18-41(8)66-50-36-47(79-9)35-45-19-16-28-64-57(45)50/h16,19,22-25,28,32,34-36,38-41,48-49,51,55-56,66,71H,10-15,17-18,20-21,26-27,29-31,33,37,62H2,1-9H3,(H,63,73)(H,65,75)(H,67,76)(H,68,77)(H,69,72)(H,70,74)/t40?,41?,48-,49+,51+,55+,56+/m1/s1
InChIKeyYKPQRLPYVIJFON-WTAPSXQUSA-N
MW1110.45 g/mol
LogP6.76
Rot. Bonds36

About [4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate

[4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate (PubChem CID 45269413) has the molecular formula C61H91N9O10 and a molecular weight of 1110.45 g/mol. Its IUPAC name is [4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate
PubChem CID45269413
Molecular FormulaC61H91N9O10
Molecular Weight1110.45 g/mol
Exact Mass1109.69
IUPAC Name[4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate
SMILESCCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2cc(C(=O)OCCCC(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)C(C)C)ccc2c1)C(C)CC
InChIInChI=1S/C61H91N9O10/c1-10-12-27-63-53(73)37-51(71)49(31-38(3)4)68-60(77)56(40(7)11-2)70-54(74)33-42-22-23-44-34-46(25-24-43(44)32-42)61(78)80-30-17-21-52(72)69-55(39(5)6)59(76)67-48(20-13-14-26-62)58(75)65-29-15-18-41(8)66-50-36-47(79-9)35-45-19-16-28-64-57(45)50/h16,19,22-25,28,32,34-36,38-41,48-49,51,55-56,66,71H,10-15,17-18,20-21,26-27,29-31,33,37,62H2,1-9H3,(H,63,73)(H,65,75)(H,67,76)(H,68,77)(H,69,72)(H,70,74)/t40?,41?,48-,49+,51+,55+,56+/m1/s1
InChIKeyYKPQRLPYVIJFON-WTAPSXQUSA-N
XLogP6.76
TPSA281.30 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001110.45
LogP ≤ 56.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Naphthalenecarboxylic acid, 4,4'-methylenebis(3-hydroxy-, compd. with N1,N1-diethyl-N4-(6-methoxy-8-quinolinyl)-1,4-pentanediamine (1:1)
CID 12474
4-[4-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 44418741
N-((2S)-1-((2S)-6-amino-1-(4-(6-methoxyquinolin-8-ylamino)pentylamino)-1-oxohexan-2-ylamino)-4-methyl-1-oxopentan-2-yl)-4-(4-((2S,3S)-1-((3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-ylamino)-3-methyl-1-oxopentan-2-ylcarbamoyl)phenoxy)benzamide
CID 49863568
[4-[[(2R)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl] 6-[[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]naphthalene-2-carboxylate
CID 56657884
N-[(2R)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[4-[[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]benzamide
CID 56671739
4-{(E)-2-[({[2,4-Dimethyl-3-(3-methyl-quinoxalin-5-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10674242
4-{(E)-2-[({[2,4-Dimethyl-3-(3-methyl-quinoxalin-5-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N,N-dimethyl-benzamide
CID 11801083
4-[4-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 16121203
N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide
CID 42724251
N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-2-carboxamide
CID 42724253
4-[4-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 44418735
4-[4-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
CID 44418736

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate?
The IUPAC name of [4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate (CID 45269413) is [4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate.
What is the SMILES notation for [4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate?
The canonical SMILES for [4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate is CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2cc(C(=O)OCCCC(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)C(C)C)ccc2c1)C(C)CC.
What is the InChIKey of [4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate?
The InChIKey is YKPQRLPYVIJFON-WTAPSXQUSA-N. The full InChI is InChI=1S/C61H91N9O10/c1-10-12-27-63-53(73)37-51(71)49(31-38(3)4)68-60(77)56(40(7)11-2)70-54(74)33-42-22-23-44-34-46(25-24-43(44)32-42)61(78)80-30-17-21-52(72)69-55(39(5)6)59(76)67-48(20-13-14-26-62)58(75)65-29-15-18-41(8)66-50-36-47(79-9)35-45-19-16-28-64-57(45)50/h16,19,22-25,28,32,34-36,38-41,48-49,51,55-56,66,71H,10-15,17-18,20-21,26-27,29-31,33,37,62H2,1-9H3,(H,63,73)(H,65,75)(H,67,76)(H,68,77)(H,69,72)(H,70,74)/t40?,41?,48-,49+,51+,55+,56+/m1/s1.
What are the key properties of [4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate?
[4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate has a molecular weight of 1110.45 g/mol, XLogP of 6.76, 36 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl] 6-[2-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]naphthalene-2-carboxylate is sourced from PubChem (CID 45269413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).