methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate

C28H45N3O8 — CID 11628191

IUPACmethyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CC[C@@H](O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H45N3O8/c1-19(2)17-22(25(34)37-6)30-24(33)15-14-23(32)21(13-10-16-29-26(35)39-28(3,4)5)31-27(36)38-18-20-11-8-7-9-12-20/h7-9,11-12,19,21-23,32H,10,13-18H2,1-6H3,(H,29,35)(H,30,33)(H,31,36)/t21-,22-,23+/m0/s1
InChIKeyXZRXWECKGKKHQP-RJGXRXQPSA-N
MW551.68 g/mol
LogP3.43
Rot. Bonds15

About methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate (PubChem CID 11628191) has the molecular formula C28H45N3O8 and a molecular weight of 551.68 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate
PubChem CID11628191
Molecular FormulaC28H45N3O8
Molecular Weight551.68 g/mol
Exact Mass551.32
IUPAC Namemethyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CC[C@@H](O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H45N3O8/c1-19(2)17-22(25(34)37-6)30-24(33)15-14-23(32)21(13-10-16-29-26(35)39-28(3,4)5)31-27(36)38-18-20-11-8-7-9-12-20/h7-9,11-12,19,21-23,32H,10,13-18H2,1-6H3,(H,29,35)(H,30,33)(H,31,36)/t21-,22-,23+/m0/s1
InChIKeyXZRXWECKGKKHQP-RJGXRXQPSA-N
XLogP3.43
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 164680842
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10416675
methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate
CID 11977014
benzyl N-[(5S,6S)-6,7-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]carbamate
CID 10548778
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11764995
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate
CID 134347217
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate (CID 11628191) is methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CC[C@@H](O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate?
The InChIKey is XZRXWECKGKKHQP-RJGXRXQPSA-N. The full InChI is InChI=1S/C28H45N3O8/c1-19(2)17-22(25(34)37-6)30-24(33)15-14-23(32)21(13-10-16-29-26(35)39-28(3,4)5)31-27(36)38-18-20-11-8-7-9-12-20/h7-9,11-12,19,21-23,32H,10,13-18H2,1-6H3,(H,29,35)(H,30,33)(H,31,36)/t21-,22-,23+/m0/s1.
What are the key properties of methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate has a molecular weight of 551.68 g/mol, XLogP of 3.43, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11628191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).