6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide

C57H85N9O8 — CID 56668272

IUPAC6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide
SMILESCCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc2cc(C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)ccc2c1)[C@H](C)CC
InChIInChI=1S/C57H85N9O8/c1-10-12-25-59-50(68)34-49(67)46(28-35(3)4)64-57(73)51(37(7)11-2)66-54(70)43-23-21-39-30-42(22-20-40(39)31-43)53(69)65-48(29-36(5)6)56(72)63-45(19-13-14-24-58)55(71)61-27-15-17-38(8)62-47-33-44(74-9)32-41-18-16-26-60-52(41)47/h16,18,20-23,26,30-33,35-38,45-46,48-49,51,62,67H,10-15,17,19,24-25,27-29,34,58H2,1-9H3,(H,59,68)(H,61,71)(H,63,72)(H,64,73)(H,65,69)(H,66,70)/t37-,38?,45-,46+,48-,49+,51+/m1/s1
InChIKeyDDXVKBQDEREBOT-NSOLGOOZSA-N
MW1024.36 g/mol
LogP6.89
Rot. Bonds32

About 6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide

6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide (PubChem CID 56668272) has the molecular formula C57H85N9O8 and a molecular weight of 1024.36 g/mol. Its IUPAC name is 6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide.

Molecular Properties

Compound Name6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide
PubChem CID56668272
Molecular FormulaC57H85N9O8
Molecular Weight1024.36 g/mol
Exact Mass1023.65
IUPAC Name6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide
SMILESCCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc2cc(C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)ccc2c1)[C@H](C)CC
InChIInChI=1S/C57H85N9O8/c1-10-12-25-59-50(68)34-49(67)46(28-35(3)4)64-57(73)51(37(7)11-2)66-54(70)43-23-21-39-30-42(22-20-40(39)31-43)53(69)65-48(29-36(5)6)56(72)63-45(19-13-14-24-58)55(71)61-27-15-17-38(8)62-47-33-44(74-9)32-41-18-16-26-60-52(41)47/h16,18,20-23,26,30-33,35-38,45-46,48-49,51,62,67H,10-15,17,19,24-25,27-29,34,58H2,1-9H3,(H,59,68)(H,61,71)(H,63,72)(H,64,73)(H,65,69)(H,66,70)/t37-,38?,45-,46+,48-,49+,51+/m1/s1
InChIKeyDDXVKBQDEREBOT-NSOLGOOZSA-N
XLogP6.89
TPSA255.00 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001024.36
LogP ≤ 56.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide with MolForge

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Related Compounds

CID 12474
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CID 56657884
CID 56657884
CID 56671739
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CID 70682474
CID 70682474
CID 10674242
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CID 11801083
CID 11801083
CID 16121203
CID 16121203
CID 42724195
CID 42724195
CID 42724236
CID 42724236

Frequently Asked Questions

What is the IUPAC name of 6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide?
The IUPAC name of 6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide (CID 56668272) is 6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide.
What is the SMILES notation for 6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide?
The canonical SMILES for 6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide is CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc2cc(C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)ccc2c1)[C@H](C)CC.
What is the InChIKey of 6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide?
The InChIKey is DDXVKBQDEREBOT-NSOLGOOZSA-N. The full InChI is InChI=1S/C57H85N9O8/c1-10-12-25-59-50(68)34-49(67)46(28-35(3)4)64-57(73)51(37(7)11-2)66-54(70)43-23-21-39-30-42(22-20-40(39)31-43)53(69)65-48(29-36(5)6)56(72)63-45(19-13-14-24-58)55(71)61-27-15-17-38(8)62-47-33-44(74-9)32-41-18-16-26-60-52(41)47/h16,18,20-23,26,30-33,35-38,45-46,48-49,51,62,67H,10-15,17,19,24-25,27-29,34,58H2,1-9H3,(H,59,68)(H,61,71)(H,63,72)(H,64,73)(H,65,69)(H,66,70)/t37-,38?,45-,46+,48-,49+,51+/m1/s1.
What are the key properties of 6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide?
6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide has a molecular weight of 1024.36 g/mol, XLogP of 6.89, 32 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-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]-2-N-[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 56668272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).