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

C59H87N9O9 — CID 56671739

IUPACN-[(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
SMILESCCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)[C@H](C)CC
InChIInChI=1S/C59H87N9O9/c1-10-12-29-61-52(70)36-51(69)48(32-37(3)4)66-59(75)53(39(7)11-2)68-56(72)42-22-26-45(27-23-42)77-44-24-20-41(21-25-44)55(71)67-50(33-38(5)6)58(74)65-47(19-13-14-28-60)57(73)63-31-15-17-40(8)64-49-35-46(76-9)34-43-18-16-30-62-54(43)49/h16,18,20-27,30,34-35,37-40,47-48,50-51,53,64,69H,10-15,17,19,28-29,31-33,36,60H2,1-9H3,(H,61,70)(H,63,73)(H,65,74)(H,66,75)(H,67,71)(H,68,72)/t39-,40?,47-,48+,50-,51+,53+/m1/s1
InChIKeyJNHJWVLANSQMLI-HPDGBURDSA-N
MW1066.40 g/mol
LogP7.53
Rot. Bonds34

About 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

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 (PubChem CID 56671739) has the molecular formula C59H87N9O9 and a molecular weight of 1066.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID56671739
Molecular FormulaC59H87N9O9
Molecular Weight1066.40 g/mol
Exact Mass1065.66
IUPAC NameN-[(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
SMILESCCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)[C@H](C)CC
InChIInChI=1S/C59H87N9O9/c1-10-12-29-61-52(70)36-51(69)48(32-37(3)4)66-59(75)53(39(7)11-2)68-56(72)42-22-26-45(27-23-42)77-44-24-20-41(21-25-44)55(71)67-50(33-38(5)6)58(74)65-47(19-13-14-28-60)57(73)63-31-15-17-40(8)64-49-35-46(76-9)34-43-18-16-30-62-54(43)49/h16,18,20-27,30,34-35,37-40,47-48,50-51,53,64,69H,10-15,17,19,28-29,31-33,36,60H2,1-9H3,(H,61,70)(H,63,73)(H,65,74)(H,66,75)(H,67,71)(H,68,72)/t39-,40?,47-,48+,50-,51+,53+/m1/s1
InChIKeyJNHJWVLANSQMLI-HPDGBURDSA-N
XLogP7.53
TPSA264.23 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001066.40
LogP ≤ 57.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)[C@H](C)CC.
What is the InChIKey of 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?
The InChIKey is JNHJWVLANSQMLI-HPDGBURDSA-N. The full InChI is InChI=1S/C59H87N9O9/c1-10-12-29-61-52(70)36-51(69)48(32-37(3)4)66-59(75)53(39(7)11-2)68-56(72)42-22-26-45(27-23-42)77-44-24-20-41(21-25-44)55(71)67-50(33-38(5)6)58(74)65-47(19-13-14-28-60)57(73)63-31-15-17-40(8)64-49-35-46(76-9)34-43-18-16-30-62-54(43)49/h16,18,20-27,30,34-35,37-40,47-48,50-51,53,64,69H,10-15,17,19,28-29,31-33,36,60H2,1-9H3,(H,61,70)(H,63,73)(H,65,74)(H,66,75)(H,67,71)(H,68,72)/t39-,40?,47-,48+,50-,51+,53+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1066.40 g/mol, XLogP of 7.53, 34 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56671739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).