benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide

C103H134N18O14 — CID 121468473

IUPACbenzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide
SMILESCCC(C)[C@H](NC(=O)c1ccncc1)C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)c1ccncc1)C(C)CC.CCC(C)[C@H](NC(=O)c1ccncc1)C(=O)NCCNC(=O)[C@@H](NC(=O)c1ccncc1)C(C)CC.O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C45H50N6O6.C32H48N6O4.C26H36N6O4/c52-42(40(26-34-28-48-38-22-12-10-20-36(34)38)50-44(54)56-30-32-16-6-4-7-17-32)46-24-14-2-1-3-15-25-47-43(53)41(27-35-29-49-39-23-13-11-21-37(35)39)51-45(55)57-31-33-18-8-5-9-19-33;1-5-23(3)27(37-29(39)25-13-19-33-20-14-25)31(41)35-17-11-9-7-8-10-12-18-36-32(42)28(24(4)6-2)38-30(40)26-15-21-34-22-16-26;1-5-17(3)21(31-23(33)19-7-11-27-12-8-19)25(35)29-15-16-30-26(36)22(18(4)6-2)32-24(34)20-9-13-28-14-10-20/h4-13,16-23,28-29,40-41,48-49H,1-3,14-15,24-27,30-31H2,(H,46,52)(H,47,53)(H,50,54)(H,51,55);13-16,19-24,27-28H,5-12,17-18H2,1-4H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40);7-14,17-18,21-22H,5-6,15-16H2,1-4H3,(H,29,35)(H,30,36)(H,31,33)(H,32,34)/t;23?,24?,27-,28-;17?,18?,21-,22-/m.00/s1
InChIKeyCNZDVIMZMITVDF-ZQVIVHJYSA-N
MW1848.32 g/mol
LogP12.94
Rot. Bonds52

About benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide

benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide (PubChem CID 121468473) has the molecular formula C103H134N18O14 and a molecular weight of 1848.32 g/mol. Its IUPAC name is benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Namebenzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide
PubChem CID121468473
Molecular FormulaC103H134N18O14
Molecular Weight1848.32 g/mol
Exact Mass1847.03
IUPAC Namebenzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide
SMILESCCC(C)[C@H](NC(=O)c1ccncc1)C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)c1ccncc1)C(C)CC.CCC(C)[C@H](NC(=O)c1ccncc1)C(=O)NCCNC(=O)[C@@H](NC(=O)c1ccncc1)C(C)CC.O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C45H50N6O6.C32H48N6O4.C26H36N6O4/c52-42(40(26-34-28-48-38-22-12-10-20-36(34)38)50-44(54)56-30-32-16-6-4-7-17-32)46-24-14-2-1-3-15-25-47-43(53)41(27-35-29-49-39-23-13-11-21-37(35)39)51-45(55)57-31-33-18-8-5-9-19-33;1-5-23(3)27(37-29(39)25-13-19-33-20-14-25)31(41)35-17-11-9-7-8-10-12-18-36-32(42)28(24(4)6-2)38-30(40)26-15-21-34-22-16-26;1-5-17(3)21(31-23(33)19-7-11-27-12-8-19)25(35)29-15-16-30-26(36)22(18(4)6-2)32-24(34)20-9-13-28-14-10-20/h4-13,16-23,28-29,40-41,48-49H,1-3,14-15,24-27,30-31H2,(H,46,52)(H,47,53)(H,50,54)(H,51,55);13-16,19-24,27-28H,5-12,17-18H2,1-4H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40);7-14,17-18,21-22H,5-6,15-16H2,1-4H3,(H,29,35)(H,30,36)(H,31,33)(H,32,34)/t;23?,24?,27-,28-;17?,18?,21-,22-/m.00/s1
InChIKeyCNZDVIMZMITVDF-ZQVIVHJYSA-N
XLogP12.94
TPSA450.80 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds52
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001848.32
LogP ≤ 512.94
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

{2-[(S)-2-((R)-2-Hydroxycarbamoylmethyl-4-methyl-pentanoylamino)-3-(1H-indol-3-yl)-propionylamino]-ethyl}-carbamic acid benzyl ester
CID 10816515
4-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1,1-dimethyl-2-oxo-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-3-yl]-propylamino}-ethyl)-pyridine-2-carboxylic acid methyl ester
CID 44341199
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate
CID 46703043
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate
CID 46703200
(1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-carbamoyl-2-(1H-indol-3-yl)-ethylcarbamoyl]-5-phenyl-pentyl}-phosphinic acid
CID 3348132
benzyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 44359088
Ethyl-(1-{4-[(R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-imidazolidin-1-yl]-3-phenyl-butyl}-piperidin-4-yl)-carbamic acid, benzyl ester
CID 483347
Carbamic acid, ethyl[1-[4-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl]-3-methyl-3-phenylbutyl]-4-piperidinyl]-, phenylmethyl ester
CID 489339
benzyl N-allyl-N-[1-[4-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-imidazolidin-1-yl]-3-phenyl-butyl]-4-piperidyl]carbamate
CID 489341
Carbamic acid, [1-[4-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl]-3-methyl-3-phenylbutyl]-4-piperidinyl]2-propenyl-, phenylmethyl ester
CID 489343
ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 3190871
methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 3190872

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide?
The IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide (CID 121468473) is benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide is CCC(C)[C@H](NC(=O)c1ccncc1)C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)c1ccncc1)C(C)CC.CCC(C)[C@H](NC(=O)c1ccncc1)C(=O)NCCNC(=O)[C@@H](NC(=O)c1ccncc1)C(C)CC.O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide?
The InChIKey is CNZDVIMZMITVDF-ZQVIVHJYSA-N. The full InChI is InChI=1S/C45H50N6O6.C32H48N6O4.C26H36N6O4/c52-42(40(26-34-28-48-38-22-12-10-20-36(34)38)50-44(54)56-30-32-16-6-4-7-17-32)46-24-14-2-1-3-15-25-47-43(53)41(27-35-29-49-39-23-13-11-21-37(35)39)51-45(55)57-31-33-18-8-5-9-19-33;1-5-23(3)27(37-29(39)25-13-19-33-20-14-25)31(41)35-17-11-9-7-8-10-12-18-36-32(42)28(24(4)6-2)38-30(40)26-15-21-34-22-16-26;1-5-17(3)21(31-23(33)19-7-11-27-12-8-19)25(35)29-15-16-30-26(36)22(18(4)6-2)32-24(34)20-9-13-28-14-10-20/h4-13,16-23,28-29,40-41,48-49H,1-3,14-15,24-27,30-31H2,(H,46,52)(H,47,53)(H,50,54)(H,51,55);13-16,19-24,27-28H,5-12,17-18H2,1-4H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40);7-14,17-18,21-22H,5-6,15-16H2,1-4H3,(H,29,35)(H,30,36)(H,31,33)(H,32,34)/t;23?,24?,27-,28-;17?,18?,21-,22-/m.00/s1.
What are the key properties of benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide?
benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide has a molecular weight of 1848.32 g/mol, XLogP of 12.94, 52 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1H-indol-3-yl)-1-[7-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptylamino]-1-oxopropan-2-yl]carbamate;N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]ethylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide;N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]amino]octylamino]-1-oxopentan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 121468473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).