methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate

C37H59N5O10 — CID 100919488

IUPACmethyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate
SMILESCC[C@H](NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC
InChIInChI=1S/C37H59N5O10/c1-12-23(7)28(34(47)50-11)40-30(43)25(13-2)38-33(46)29(35(48)52-37(8,9)10)41-31(44)26(19-21(3)4)39-32(45)27(22(5)6)42-36(49)51-20-24-17-15-14-16-18-24/h14-18,21-23,25-29H,12-13,19-20H2,1-11H3,(H,38,46)(H,39,45)(H,40,43)(H,41,44)(H,42,49)/t23-,25-,26-,27-,28-,29?/m0/s1
InChIKeyJWSRGVCAIAVSTQ-BZIHYUJBSA-N
MW733.90 g/mol
LogP2.89
Rot. Bonds19

About methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate

methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate (PubChem CID 100919488) has the molecular formula C37H59N5O10 and a molecular weight of 733.90 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate
PubChem CID100919488
Molecular FormulaC37H59N5O10
Molecular Weight733.90 g/mol
Exact Mass733.43
IUPAC Namemethyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate
SMILESCC[C@H](NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC
InChIInChI=1S/C37H59N5O10/c1-12-23(7)28(34(47)50-11)40-30(43)25(13-2)38-33(46)29(35(48)52-37(8,9)10)41-31(44)26(19-21(3)4)39-32(45)27(22(5)6)42-36(49)51-20-24-17-15-14-16-18-24/h14-18,21-23,25-29H,12-13,19-20H2,1-11H3,(H,38,46)(H,39,45)(H,40,43)(H,41,44)(H,42,49)/t23-,25-,26-,27-,28-,29?/m0/s1
InChIKeyJWSRGVCAIAVSTQ-BZIHYUJBSA-N
XLogP2.89
TPSA207.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.90
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate
CID 10603916
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-oxohexanoyl]amino]butanoyl]amino]pentanoate
CID 100919556
tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate
CID 100919517
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10697608
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
(2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid
CID 11801291
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 12944630
benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10816867

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate (CID 100919488) is methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate is CC[C@H](NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate?
The InChIKey is JWSRGVCAIAVSTQ-BZIHYUJBSA-N. The full InChI is InChI=1S/C37H59N5O10/c1-12-23(7)28(34(47)50-11)40-30(43)25(13-2)38-33(46)29(35(48)52-37(8,9)10)41-31(44)26(19-21(3)4)39-32(45)27(22(5)6)42-36(49)51-20-24-17-15-14-16-18-24/h14-18,21-23,25-29H,12-13,19-20H2,1-11H3,(H,38,46)(H,39,45)(H,40,43)(H,41,44)(H,42,49)/t23-,25-,26-,27-,28-,29?/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate?
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate has a molecular weight of 733.90 g/mol, XLogP of 2.89, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate is sourced from PubChem (CID 100919488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).