4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide

C53H74N8O8 — CID 70682474

IUPAC4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]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](C)C(=O)NCCCNc3ccnc4ccccc34)cc2)cc1)[C@@H](C)CC
InChIInChI=1S/C53H74N8O8/c1-9-11-26-56-47(63)32-46(62)44(30-33(3)4)59-53(68)48(35(7)10-2)61-51(66)38-19-23-40(24-20-38)69-39-21-17-37(18-22-39)50(65)60-45(31-34(5)6)52(67)58-36(8)49(64)57-28-14-27-54-43-25-29-55-42-16-13-12-15-41(42)43/h12-13,15-25,29,33-36,44-46,48,62H,9-11,14,26-28,30-32H2,1-8H3,(H,54,55)(H,56,63)(H,57,64)(H,58,67)(H,59,68)(H,60,65)(H,61,66)/t35-,36-,44-,45-,46-,48-/m0/s1
InChIKeyCVZBLBBXIMVEQC-UQNYQZROSA-N
MW951.22 g/mol
LogP6.64
Rot. Bonds28

About 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide

4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide (PubChem CID 70682474) has the molecular formula C53H74N8O8 and a molecular weight of 951.22 g/mol. Its IUPAC name is 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide
PubChem CID70682474
Molecular FormulaC53H74N8O8
Molecular Weight951.22 g/mol
Exact Mass950.56
IUPAC Name4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]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](C)C(=O)NCCCNc3ccnc4ccccc34)cc2)cc1)[C@@H](C)CC
InChIInChI=1S/C53H74N8O8/c1-9-11-26-56-47(63)32-46(62)44(30-33(3)4)59-53(68)48(35(7)10-2)61-51(66)38-19-23-40(24-20-38)69-39-21-17-37(18-22-39)50(65)60-45(31-34(5)6)52(67)58-36(8)49(64)57-28-14-27-54-43-25-29-55-42-16-13-12-15-41(42)43/h12-13,15-25,29,33-36,44-46,48,62H,9-11,14,26-28,30-32H2,1-8H3,(H,54,55)(H,56,63)(H,57,64)(H,58,67)(H,59,68)(H,60,65)(H,61,66)/t35-,36-,44-,45-,46-,48-/m0/s1
InChIKeyCVZBLBBXIMVEQC-UQNYQZROSA-N
XLogP6.64
TPSA228.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.22
LogP ≤ 56.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide with MolForge

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Related Compounds

CID 461967
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CID 10252411
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CID 44446357
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CID 44446358
CID 44446358
CID 461987
CID 461987
CID 6539270
CID 6539270
CID 57522468
CID 57522468
CID 57523087
CID 57523087
CID 44418741
CID 44418741
CID 49863568
CID 49863568
CID 56671739
CID 56671739
CID 56678364
CID 56678364

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide?
The IUPAC name of 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide (CID 70682474) is 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide.
What is the SMILES notation for 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide?
The canonical SMILES for 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]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](C)C(=O)NCCCNc3ccnc4ccccc34)cc2)cc1)[C@@H](C)CC.
What is the InChIKey of 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide?
The InChIKey is CVZBLBBXIMVEQC-UQNYQZROSA-N. The full InChI is InChI=1S/C53H74N8O8/c1-9-11-26-56-47(63)32-46(62)44(30-33(3)4)59-53(68)48(35(7)10-2)61-51(66)38-19-23-40(24-20-38)69-39-21-17-37(18-22-39)50(65)60-45(31-34(5)6)52(67)58-36(8)49(64)57-28-14-27-54-43-25-29-55-42-16-13-12-15-41(42)43/h12-13,15-25,29,33-36,44-46,48,62H,9-11,14,26-28,30-32H2,1-8H3,(H,54,55)(H,56,63)(H,57,64)(H,58,67)(H,59,68)(H,60,65)(H,61,66)/t35-,36-,44-,45-,46-,48-/m0/s1.
What are the key properties of 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide?
4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide has a molecular weight of 951.22 g/mol, XLogP of 6.64, 28 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]amino]pentan-2-yl]benzamide is sourced from PubChem (CID 70682474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).