methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C57H102N10O15 — CID 101085242

IUPACmethyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@@H](CC(=O)N[C@@H](CC(=O)N(C)C)C(C)C)NC(=O)C[C@H](NC(=O)C[C@H](C)NC(=O)C[C@H](CCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C57H102N10O15/c1-30(2)39(28-46(73)59-37(26-45(72)62-40(31(3)4)29-47(74)67(17)18)21-23-41(68)63-48(32(5)6)52(75)65-50(34(9)10)54(77)80-19)61-43(70)25-36(13)58-44(71)27-38(60-56(79)82-57(14,15)16)22-24-42(69)64-49(33(7)8)53(76)66-51(35(11)12)55(78)81-20/h30-40,48-51H,21-29H2,1-20H3,(H,58,71)(H,59,73)(H,60,79)(H,61,70)(H,62,72)(H,63,68)(H,64,69)(H,65,75)(H,66,76)/t36-,37-,38-,39-,40-,48-,49-,50-,51-/m0/s1
InChIKeySUSLTVUMLVKWKN-QMONIVABSA-N
MW1167.50 g/mol
LogP2.66
Rot. Bonds35

About methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 101085242) has the molecular formula C57H102N10O15 and a molecular weight of 1167.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID101085242
Molecular FormulaC57H102N10O15
Molecular Weight1167.50 g/mol
Exact Mass1166.75
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@@H](CC(=O)N[C@@H](CC(=O)N(C)C)C(C)C)NC(=O)C[C@H](NC(=O)C[C@H](C)NC(=O)C[C@H](CCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C57H102N10O15/c1-30(2)39(28-46(73)59-37(26-45(72)62-40(31(3)4)29-47(74)67(17)18)21-23-41(68)63-48(32(5)6)52(75)65-50(34(9)10)54(77)80-19)61-43(70)25-36(13)58-44(71)27-38(60-56(79)82-57(14,15)16)22-24-42(69)64-49(33(7)8)53(76)66-51(35(11)12)55(78)81-20/h30-40,48-51H,21-29H2,1-20H3,(H,58,71)(H,59,73)(H,60,79)(H,61,70)(H,62,72)(H,63,68)(H,64,69)(H,65,75)(H,66,76)/t36-,37-,38-,39-,40-,48-,49-,50-,51-/m0/s1
InChIKeySUSLTVUMLVKWKN-QMONIVABSA-N
XLogP2.66
TPSA344.04 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.50
LogP ≤ 52.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 101085242) is methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@@H](CC(=O)N[C@@H](CC(=O)N(C)C)C(C)C)NC(=O)C[C@H](NC(=O)C[C@H](C)NC(=O)C[C@H](CCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is SUSLTVUMLVKWKN-QMONIVABSA-N. The full InChI is InChI=1S/C57H102N10O15/c1-30(2)39(28-46(73)59-37(26-45(72)62-40(31(3)4)29-47(74)67(17)18)21-23-41(68)63-48(32(5)6)52(75)65-50(34(9)10)54(77)80-19)61-43(70)25-36(13)58-44(71)27-38(60-56(79)82-57(14,15)16)22-24-42(69)64-49(33(7)8)53(76)66-51(35(11)12)55(78)81-20/h30-40,48-51H,21-29H2,1-20H3,(H,58,71)(H,59,73)(H,60,79)(H,61,70)(H,62,72)(H,63,68)(H,64,69)(H,65,75)(H,66,76)/t36-,37-,38-,39-,40-,48-,49-,50-,51-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 1167.50 g/mol, XLogP of 2.66, 35 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(4S)-6-[[(3S)-1-(dimethylamino)-4-methyl-1-oxopentan-3-yl]amino]-4-[[(3S)-3-[[(3S)-3-[[(3S)-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 101085242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).