1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea

C54H91N17O6 — CID 89015650

IUPAC1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea
SMILESCNC[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC[C@H](CCCCN)NC(=O)NCC(NC(=O)NC[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC[C@H](CCCCN)NC(=O)NC[C@@H](NC(=O)NC(C)C)C(C)C)C(C)C
InChIInChI=1S/C54H91N17O6/c1-34(2)47(32-63-51(74)66-39(16-12-14-22-55)29-60-49(72)68-41(28-57-7)24-37-26-58-45-20-10-8-18-43(37)45)70-53(76)62-31-42(25-38-27-59-46-21-11-9-19-44(38)46)69-50(73)61-30-40(17-13-15-23-56)67-52(75)64-33-48(35(3)4)71-54(77)65-36(5)6/h8-11,18-21,26-27,34-36,39-42,47-48,57-59H,12-17,22-25,28-33,55-56H2,1-7H3,(H2,60,68,72)(H2,61,69,73)(H2,62,70,76)(H2,63,66,74)(H2,64,67,75)(H2,65,71,77)/t39-,40-,41-,42-,47?,48+/m0/s1
InChIKeyOHJQKTHAWZTFJW-YGFWYFNZSA-N
MW1074.43 g/mol
LogP3.64
Rot. Bonds33

About 1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea

1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea (PubChem CID 89015650) has the molecular formula C54H91N17O6 and a molecular weight of 1074.43 g/mol. Its IUPAC name is 1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea.

Molecular Properties

Compound Name1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea
PubChem CID89015650
Molecular FormulaC54H91N17O6
Molecular Weight1074.43 g/mol
Exact Mass1073.73
IUPAC Name1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea
SMILESCNC[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC[C@H](CCCCN)NC(=O)NCC(NC(=O)NC[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC[C@H](CCCCN)NC(=O)NC[C@@H](NC(=O)NC(C)C)C(C)C)C(C)C
InChIInChI=1S/C54H91N17O6/c1-34(2)47(32-63-51(74)66-39(16-12-14-22-55)29-60-49(72)68-41(28-57-7)24-37-26-58-45-20-10-8-18-43(37)45)70-53(76)62-31-42(25-38-27-59-46-21-11-9-19-44(38)46)69-50(73)61-30-40(17-13-15-23-56)67-52(75)64-33-48(35(3)4)71-54(77)65-36(5)6/h8-11,18-21,26-27,34-36,39-42,47-48,57-59H,12-17,22-25,28-33,55-56H2,1-7H3,(H2,60,68,72)(H2,61,69,73)(H2,62,70,76)(H2,63,66,74)(H2,64,67,75)(H2,65,71,77)/t39-,40-,41-,42-,47?,48+/m0/s1
InChIKeyOHJQKTHAWZTFJW-YGFWYFNZSA-N
XLogP3.64
TPSA342.43 Ų
H-Bond Donors17
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.43
LogP ≤ 53.64
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylcarbamoylamino)hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea
CID 59254249
1-[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-(carbamoylamino)pentan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamothioylamino]hexan-2-yl]-3-[(2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea
CID 132607228
(4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide
CID 59584877
1-[(2R,7R)-2-(4-aminobutyl)-8-methyl-4-oxo-7-(propan-2-ylcarbamoylamino)nonyl]-3-[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]urea
CID 162218023
5-(1H-indol-3-ylmethyl)-6-methylheptan-1-amine
CID 173349391
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 21106032
(4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide
CID 58709641
(4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide
CID 11855973
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 145458418
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 170261620
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18239716
(2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
CID 57285552

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea?
The IUPAC name of 1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea (CID 89015650) is 1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea.
What is the SMILES notation for 1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea?
The canonical SMILES for 1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea is CNC[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC[C@H](CCCCN)NC(=O)NCC(NC(=O)NC[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC[C@H](CCCCN)NC(=O)NC[C@@H](NC(=O)NC(C)C)C(C)C)C(C)C.
What is the InChIKey of 1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea?
The InChIKey is OHJQKTHAWZTFJW-YGFWYFNZSA-N. The full InChI is InChI=1S/C54H91N17O6/c1-34(2)47(32-63-51(74)66-39(16-12-14-22-55)29-60-49(72)68-41(28-57-7)24-37-26-58-45-20-10-8-18-43(37)45)70-53(76)62-31-42(25-38-27-59-46-21-11-9-19-44(38)46)69-50(73)61-30-40(17-13-15-23-56)67-52(75)64-33-48(35(3)4)71-54(77)65-36(5)6/h8-11,18-21,26-27,34-36,39-42,47-48,57-59H,12-17,22-25,28-33,55-56H2,1-7H3,(H2,60,68,72)(H2,61,69,73)(H2,62,70,76)(H2,63,66,74)(H2,64,67,75)(H2,65,71,77)/t39-,40-,41-,42-,47?,48+/m0/s1.
What are the key properties of 1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea?
1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea has a molecular weight of 1074.43 g/mol, XLogP of 3.64, 33 rotatable bonds, 17 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-(methylamino)propan-2-yl]carbamoylamino]hexan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butyl]urea is sourced from PubChem (CID 89015650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).