[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate

C45H49N9O7 — CID 176842349

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate
SMILES[2H]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)c2ccc(Cn3nnc4c3-c3ccccc3CN(C(=O)CC)c3ccccc3-4)cc2)C(C)C)cc1
InChIInChI=1S/C45H49N9O7/c1-4-38(56)53-25-32-10-5-6-11-34(32)41-40(35-12-7-8-14-37(35)53)51-52-54(41)24-29-15-19-31(20-16-29)42(57)50-39(28(2)3)44(59)49-36(13-9-23-47-45(46)60)43(58)48-33-21-17-30(18-22-33)26-61-27-55/h5-8,10-12,14-22,27-28,36,39H,4,9,13,23-26H2,1-3H3,(H,48,58)(H,49,59)(H,50,57)(H3,46,47,60)/t36-,39-/m0/s1/i27D
InChIKeySTBZSHCYPCTHFC-NVLHKBEOSA-N
MW828.95 g/mol
LogP4.92
Rot. Bonds16

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate (PubChem CID 176842349) has the molecular formula C45H49N9O7 and a molecular weight of 828.95 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate
PubChem CID176842349
Molecular FormulaC45H49N9O7
Molecular Weight828.95 g/mol
Exact Mass828.38
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate
SMILES[2H]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)c2ccc(Cn3nnc4c3-c3ccccc3CN(C(=O)CC)c3ccccc3-4)cc2)C(C)C)cc1
InChIInChI=1S/C45H49N9O7/c1-4-38(56)53-25-32-10-5-6-11-34(32)41-40(35-12-7-8-14-37(35)53)51-52-54(41)24-29-15-19-31(20-16-29)42(57)50-39(28(2)3)44(59)49-36(13-9-23-47-45(46)60)43(58)48-33-21-17-30(18-22-33)26-61-27-55/h5-8,10-12,14-22,27-28,36,39H,4,9,13,23-26H2,1-3H3,(H,48,58)(H,49,59)(H,50,57)(H3,46,47,60)/t36-,39-/m0/s1/i27D
InChIKeySTBZSHCYPCTHFC-NVLHKBEOSA-N
XLogP4.92
TPSA219.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500828.95
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate with MolForge

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Related Compounds

(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 175610399
[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate
CID 159583934
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 163583542
[4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate
CID 130458016
(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide
CID 164777221
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811
[4-[[(2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 146026097
5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one
CID 158901765
[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate
CID 148717056
(E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 170930313

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate (CID 176842349) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate is [2H]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)c2ccc(Cn3nnc4c3-c3ccccc3CN(C(=O)CC)c3ccccc3-4)cc2)C(C)C)cc1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate?
The InChIKey is STBZSHCYPCTHFC-NVLHKBEOSA-N. The full InChI is InChI=1S/C45H49N9O7/c1-4-38(56)53-25-32-10-5-6-11-34(32)41-40(35-12-7-8-14-37(35)53)51-52-54(41)24-29-15-19-31(20-16-29)42(57)50-39(28(2)3)44(59)49-36(13-9-23-47-45(46)60)43(58)48-33-21-17-30(18-22-33)26-61-27-55/h5-8,10-12,14-22,27-28,36,39H,4,9,13,23-26H2,1-3H3,(H,48,58)(H,49,59)(H,50,57)(H3,46,47,60)/t36-,39-/m0/s1/i27D.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate has a molecular weight of 828.95 g/mol, XLogP of 4.92, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)methyl]benzoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl deuterioformate is sourced from PubChem (CID 176842349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).