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

C67H117N23O8S — CID 132607228

IUPAC1-[(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
SMILESCCC[C@H](CNC(N)=O)NC(=O)NC[C@H](CCCCN)NC(=O)NC[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC[C@H](CCCCN)NC(=O)NC[C@H](NC(=O)NC[C@H](Cc1c[nH]c2ccccc12)NC(=S)NC[C@H](CCCCN)NC(=O)NC[C@H](NC(=O)NC(C)C)C(C)C)C(C)C
InChIInChI=1S/C67H117N23O8S/c1-8-19-47(34-74-59(71)91)83-60(92)75-35-48(20-13-16-27-68)84-61(93)77-38-51(30-45-32-72-55-25-11-9-23-53(45)55)87-62(94)76-36-49(21-14-17-28-69)85-63(95)79-40-57(42(2)3)89-65(97)78-39-52(31-46-33-73-56-26-12-10-24-54(46)56)88-67(99)81-37-50(22-15-18-29-70)86-64(96)80-41-58(43(4)5)90-66(98)82-44(6)7/h9-12,23-26,32-33,42-44,47-52,57-58,72-73H,8,13-22,27-31,34-41,68-70H2,1-7H3,(H3,71,74,91)(H2,75,83,92)(H2,76,87,94)(H2,77,84,93)(H2,78,89,97)(H2,79,85,95)(H2,80,86,96)(H2,81,88,99)(H2,82,90,98)/t47-,48+,49+,50+,51+,52+,57+,58+/m1/s1
InChIKeyZOSFUSCRANLDND-ZRJPVAFLSA-N
MW1404.89 g/mol
LogP3.52
Rot. Bonds45

About 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

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 (PubChem CID 132607228) has the molecular formula C67H117N23O8S and a molecular weight of 1404.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID132607228
Molecular FormulaC67H117N23O8S
Molecular Weight1404.89 g/mol
Exact Mass1403.92
IUPAC Name1-[(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
SMILESCCC[C@H](CNC(N)=O)NC(=O)NC[C@H](CCCCN)NC(=O)NC[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC[C@H](CCCCN)NC(=O)NC[C@H](NC(=O)NC[C@H](Cc1c[nH]c2ccccc12)NC(=S)NC[C@H](CCCCN)NC(=O)NC[C@H](NC(=O)NC(C)C)C(C)C)C(C)C
InChIInChI=1S/C67H117N23O8S/c1-8-19-47(34-74-59(71)91)83-60(92)75-35-48(20-13-16-27-68)84-61(93)77-38-51(30-45-32-72-55-25-11-9-23-53(45)55)87-62(94)76-36-49(21-14-17-28-69)85-63(95)79-40-57(42(2)3)89-65(97)78-39-52(31-46-33-73-56-26-12-10-24-54(46)56)88-67(99)81-37-50(22-15-18-29-70)86-64(96)80-41-58(43(4)5)90-66(98)82-44(6)7/h9-12,23-26,32-33,42-44,47-52,57-58,72-73H,8,13-22,27-31,34-41,68-70H2,1-7H3,(H3,71,74,91)(H2,75,83,92)(H2,76,87,94)(H2,77,84,93)(H2,78,89,97)(H2,79,85,95)(H2,80,86,96)(H2,81,88,99)(H2,82,90,98)/t47-,48+,49+,50+,51+,52+,57+,58+/m1/s1
InChIKeyZOSFUSCRANLDND-ZRJPVAFLSA-N
XLogP3.52
TPSA476.73 Ų
H-Bond Donors23
H-Bond Acceptors12
Rotatable Bonds45
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.89
LogP ≤ 53.52
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 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-[[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
(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
(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
5-(1H-indol-3-ylmethyl)-6-methylheptan-1-amine
CID 173349391
(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-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 170261620
(4R)-4-(butanoylamino)-N-[(2S)-5-[[(2R)-1-(1H-indol-3-yl)-5-[[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]amino]-5-oxopentan-2-yl]amino]-5-oxopentan-2-yl]-5-methylhexanamide;yttrium
CID 58709652
N-(1-aminopentan-2-yl)-2-(1H-indol-3-yl)acetamide
CID 65190802
2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 14275203
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18309431

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H](CNC(N)=O)NC(=O)NC[C@H](CCCCN)NC(=O)NC[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC[C@H](CCCCN)NC(=O)NC[C@H](NC(=O)NC[C@H](Cc1c[nH]c2ccccc12)NC(=S)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-[[(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?
The InChIKey is ZOSFUSCRANLDND-ZRJPVAFLSA-N. The full InChI is InChI=1S/C67H117N23O8S/c1-8-19-47(34-74-59(71)91)83-60(92)75-35-48(20-13-16-27-68)84-61(93)77-38-51(30-45-32-72-55-25-11-9-23-53(45)55)87-62(94)76-36-49(21-14-17-28-69)85-63(95)79-40-57(42(2)3)89-65(97)78-39-52(31-46-33-73-56-26-12-10-24-54(46)56)88-67(99)81-37-50(22-15-18-29-70)86-64(96)80-41-58(43(4)5)90-66(98)82-44(6)7/h9-12,23-26,32-33,42-44,47-52,57-58,72-73H,8,13-22,27-31,34-41,68-70H2,1-7H3,(H3,71,74,91)(H2,75,83,92)(H2,76,87,94)(H2,77,84,93)(H2,78,89,97)(H2,79,85,95)(H2,80,86,96)(H2,81,88,99)(H2,82,90,98)/t47-,48+,49+,50+,51+,52+,57+,58+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1404.89 g/mol, XLogP of 3.52, 45 rotatable bonds, 23 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132607228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).