benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate

C54H82N12O15 — CID 10558204

IUPACbenzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate
SMILESC[C@H](CC(=O)N[C@@H](C)CC(=O)N[C@@H](C)CC(=O)C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(=O)C[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C54H82N12O15/c1-34(26-42(67)30-41(50(74)79-32-39-18-11-9-12-19-39)22-15-16-24-57-52(75)80-33-40-20-13-10-14-21-40)59-44(68)27-35(2)60-45(69)28-36(3)61-46(70)29-37(4)62-48(72)38(5)63-49(73)43(23-17-25-56-51(55)65-66(77)78)64-47(71)31-58-53(76)81-54(6,7)8/h9-14,18-21,34-38,41,43H,15-17,22-33H2,1-8H3,(H,57,75)(H,58,76)(H,59,68)(H,60,69)(H,61,70)(H,62,72)(H,63,73)(H,64,71)(H3,55,56,65)/t34-,35-,36+,37+,38-,41+,43-/m0/s1
InChIKeyNFTBDOSIORMGOA-MVEAWSDJSA-N
MW1139.32 g/mol
LogP2.37
Rot. Bonds35

About benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate

benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate (PubChem CID 10558204) has the molecular formula C54H82N12O15 and a molecular weight of 1139.32 g/mol. Its IUPAC name is benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate.

Molecular Properties

Compound Namebenzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate
PubChem CID10558204
Molecular FormulaC54H82N12O15
Molecular Weight1139.32 g/mol
Exact Mass1138.60
IUPAC Namebenzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate
SMILESC[C@H](CC(=O)N[C@@H](C)CC(=O)N[C@@H](C)CC(=O)C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(=O)C[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C54H82N12O15/c1-34(26-42(67)30-41(50(74)79-32-39-18-11-9-12-19-39)22-15-16-24-57-52(75)80-33-40-20-13-10-14-21-40)59-44(68)27-35(2)60-45(69)28-36(3)61-46(70)29-37(4)62-48(72)38(5)63-49(73)43(23-17-25-56-51(55)65-66(77)78)64-47(71)31-58-53(76)81-54(6,7)8/h9-14,18-21,34-38,41,43H,15-17,22-33H2,1-8H3,(H,57,75)(H,58,76)(H,59,68)(H,60,69)(H,61,70)(H,62,72)(H,63,73)(H,64,71)(H3,55,56,65)/t34-,35-,36+,37+,38-,41+,43-/m0/s1
InChIKeyNFTBDOSIORMGOA-MVEAWSDJSA-N
XLogP2.37
TPSA388.18 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.32
LogP ≤ 52.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate with MolForge

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Related Compounds

[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2R,6R)-4-oxo-6-phenylmethoxycarbonyl-10-(phenylmethoxycarbonylamino)decan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]azanium;2,2,2-trifluoroacetate
CID 10677673
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate
CID 10510001
methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate
CID 117065895
benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10394216
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 91009918
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate
CID 10350601
methyl 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]acetate
CID 15480283
benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11802275

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate?
The IUPAC name of benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate (CID 10558204) is benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate.
What is the SMILES notation for benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate?
The canonical SMILES for benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate is C[C@H](CC(=O)N[C@@H](C)CC(=O)N[C@@H](C)CC(=O)C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(=O)C[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate?
The InChIKey is NFTBDOSIORMGOA-MVEAWSDJSA-N. The full InChI is InChI=1S/C54H82N12O15/c1-34(26-42(67)30-41(50(74)79-32-39-18-11-9-12-19-39)22-15-16-24-57-52(75)80-33-40-20-13-10-14-21-40)59-44(68)27-35(2)60-45(69)28-36(3)61-46(70)29-37(4)62-48(72)38(5)63-49(73)43(23-17-25-56-51(55)65-66(77)78)64-47(71)31-58-53(76)81-54(6,7)8/h9-14,18-21,34-38,41,43H,15-17,22-33H2,1-8H3,(H,57,75)(H,58,76)(H,59,68)(H,60,69)(H,61,70)(H,62,72)(H,63,73)(H,64,71)(H3,55,56,65)/t34-,35-,36+,37+,38-,41+,43-/m0/s1.
What are the key properties of benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate?
benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate has a molecular weight of 1139.32 g/mol, XLogP of 2.37, 35 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,6S)-6-[[(3S)-3-[[(3R)-3-[[(3R)-3-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate is sourced from PubChem (CID 10558204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).