tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate

C40H73N6O12+ — CID 57198013

IUPACtert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[C@H](CCCCN)N(C(=O)OC(C)(C)C)C(=O)[C@H](CCCCN)N(C(=O)OC(C)(C)C)C(=O)[C@@H]1CCC[N+]1(C(=O)OC(C)(C)C)C(=O)[C@@H](N)COC(C)(C)C
InChIInChI=1S/C40H73N6O12/c1-37(2,3)55-25-26(43)32(49)46(36(53)58-40(10,11)12)24-18-21-29(46)31(48)44(34(51)56-38(4,5)6)27(19-14-16-22-41)30(47)45(35(52)57-39(7,8)9)28(33(50)54-13)20-15-17-23-42/h26-29H,14-25,41-43H2,1-13H3/q+1/t26-,27-,28-,29-,46?/m0/s1
InChIKeyDRLBZJLFUVODHO-VJBPNVNMSA-N
MW830.05 g/mol
LogP4.27
Rot. Bonds16

About tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate

tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate (PubChem CID 57198013) has the molecular formula C40H73N6O12+ and a molecular weight of 830.05 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate
PubChem CID57198013
Molecular FormulaC40H73N6O12+
Molecular Weight830.05 g/mol
Exact Mass829.53
IUPAC Nametert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[C@H](CCCCN)N(C(=O)OC(C)(C)C)C(=O)[C@H](CCCCN)N(C(=O)OC(C)(C)C)C(=O)[C@@H]1CCC[N+]1(C(=O)OC(C)(C)C)C(=O)[C@@H](N)COC(C)(C)C
InChIInChI=1S/C40H73N6O12/c1-37(2,3)55-25-26(43)32(49)46(36(53)58-40(10,11)12)24-18-21-29(46)31(48)44(34(51)56-38(4,5)6)27(19-14-16-22-41)30(47)45(35(52)57-39(7,8)9)28(33(50)54-13)20-15-17-23-42/h26-29H,14-25,41-43H2,1-13H3/q+1/t26-,27-,28-,29-,46?/m0/s1
InChIKeyDRLBZJLFUVODHO-VJBPNVNMSA-N
XLogP4.27
TPSA250.18 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.05
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 9209525
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pentanoate
CID 11036865
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate
CID 11315644
tert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 140524858
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11328976
methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate
CID 101428770
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144
(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 118524266
benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 21074486
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682
methyl (2S)-6-amino-2-(dimethylamino)hexanoate
CID 22894949

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate (CID 57198013) is tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate is COC(=O)[C@H](CCCCN)N(C(=O)OC(C)(C)C)C(=O)[C@H](CCCCN)N(C(=O)OC(C)(C)C)C(=O)[C@@H]1CCC[N+]1(C(=O)OC(C)(C)C)C(=O)[C@@H](N)COC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate?
The InChIKey is DRLBZJLFUVODHO-VJBPNVNMSA-N. The full InChI is InChI=1S/C40H73N6O12/c1-37(2,3)55-25-26(43)32(49)46(36(53)58-40(10,11)12)24-18-21-29(46)31(48)44(34(51)56-38(4,5)6)27(19-14-16-22-41)30(47)45(35(52)57-39(7,8)9)28(33(50)54-13)20-15-17-23-42/h26-29H,14-25,41-43H2,1-13H3/q+1/t26-,27-,28-,29-,46?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate?
tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate has a molecular weight of 830.05 g/mol, XLogP of 4.27, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57198013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).