butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate

C26H40ClN5O8 — CID 167149061

IUPACbutan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate
SMILESCCC(C)OC(=O)c1ccc(Cl)c(NC(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)NC)[C@@H](C)O)c1
InChIInChI=1S/C26H40ClN5O8/c1-8-14(2)39-23(36)16-9-10-17(27)19(13-16)31-24(37)32-20(15(3)33)22(35)30-18(21(34)28-7)11-12-29-25(38)40-26(4,5)6/h9-10,13-15,18,20,33H,8,11-12H2,1-7H3,(H,28,34)(H,29,38)(H,30,35)(H2,31,32,37)/t14?,15-,18+,20+/m1/s1
InChIKeyQWAYYPHMSQOUHT-JTKYFQSDSA-N
MW586.09 g/mol
LogP2.31
Rot. Bonds12

About butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate

butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate (PubChem CID 167149061) has the molecular formula C26H40ClN5O8 and a molecular weight of 586.09 g/mol. Its IUPAC name is butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namebutan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate
PubChem CID167149061
Molecular FormulaC26H40ClN5O8
Molecular Weight586.09 g/mol
Exact Mass585.26
IUPAC Namebutan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate
SMILESCCC(C)OC(=O)c1ccc(Cl)c(NC(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)NC)[C@@H](C)O)c1
InChIInChI=1S/C26H40ClN5O8/c1-8-14(2)39-23(36)16-9-10-17(27)19(13-16)31-24(37)32-20(15(3)33)22(35)30-18(21(34)28-7)11-12-29-25(38)40-26(4,5)6/h9-10,13-15,18,20,33H,8,11-12H2,1-7H3,(H,28,34)(H,29,38)(H,30,35)(H2,31,32,37)/t14?,15-,18+,20+/m1/s1
InChIKeyQWAYYPHMSQOUHT-JTKYFQSDSA-N
XLogP2.31
TPSA184.19 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.09
LogP ≤ 52.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate?
The IUPAC name of butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate (CID 167149061) is butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate is CCC(C)OC(=O)c1ccc(Cl)c(NC(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)NC)[C@@H](C)O)c1.
What is the InChIKey of butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate?
The InChIKey is QWAYYPHMSQOUHT-JTKYFQSDSA-N. The full InChI is InChI=1S/C26H40ClN5O8/c1-8-14(2)39-23(36)16-9-10-17(27)19(13-16)31-24(37)32-20(15(3)33)22(35)30-18(21(34)28-7)11-12-29-25(38)40-26(4,5)6/h9-10,13-15,18,20,33H,8,11-12H2,1-7H3,(H,28,34)(H,29,38)(H,30,35)(H2,31,32,37)/t14?,15-,18+,20+/m1/s1.
What are the key properties of butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate?
butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate has a molecular weight of 586.09 g/mol, XLogP of 2.31, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 167149061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).