2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide

C51H77N13O10S — CID 123178650

IUPAC2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide
SMILESCCC(C)C(NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)NCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)NC(=O)C(N)CC1C=NC2C=CC=CC12C)C(=O)NCC(N)=O
InChIInChI=1S/C51H77N13O10S/c1-6-32(2)46(50(72)57-29-42(54)65)63-45(68)31-59-48(70)37(17-8-10-24-52)61-44(67)30-58-49(71)38(62-47(69)36(53)27-33-28-56-41-20-7-9-23-51(33,41)3)21-22-43(66)55-25-11-12-26-60-75(73,74)40-19-14-15-34-35(40)16-13-18-39(34)64(4)5/h7,9,13-16,18-20,23,28,32-33,36-38,41,46,60H,6,8,10-12,17,21-22,24-27,29-31,52-53H2,1-5H3,(H2,54,65)(H,55,66)(H,57,72)(H,58,71)(H,59,70)(H,61,67)(H,62,69)(H,63,68)
InChIKeyRYAUMRKBPKHIJI-UHFFFAOYSA-N
MW1064.32 g/mol
LogP-0.76
Rot. Bonds32

About 2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide

2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide (PubChem CID 123178650) has the molecular formula C51H77N13O10S and a molecular weight of 1064.32 g/mol. Its IUPAC name is 2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide.

Molecular Properties

Compound Name2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide
PubChem CID123178650
Molecular FormulaC51H77N13O10S
Molecular Weight1064.32 g/mol
Exact Mass1063.56
IUPAC Name2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide
SMILESCCC(C)C(NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)NCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)NC(=O)C(N)CC1C=NC2C=CC=CC12C)C(=O)NCC(N)=O
InChIInChI=1S/C51H77N13O10S/c1-6-32(2)46(50(72)57-29-42(54)65)63-45(68)31-59-48(70)37(17-8-10-24-52)61-44(67)30-58-49(71)38(62-47(69)36(53)27-33-28-56-41-20-7-9-23-51(33,41)3)21-22-43(66)55-25-11-12-26-60-75(73,74)40-19-14-15-34-35(40)16-13-18-39(34)64(4)5/h7,9,13-16,18-20,23,28,32-33,36-38,41,46,60H,6,8,10-12,17,21-22,24-27,29-31,52-53H2,1-5H3,(H2,54,65)(H,55,66)(H,57,72)(H,58,71)(H,59,70)(H,61,67)(H,62,69)(H,63,68)
InChIKeyRYAUMRKBPKHIJI-UHFFFAOYSA-N
XLogP-0.76
TPSA360.60 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.32
LogP ≤ 5-0.76
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide
CID 123934908
(2S)-2-amino-6-[[(2S)-2-amino-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-2-amino-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
CID 71699722
(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 69488066
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanamide
CID 102509107
(2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide
CID 88929841
6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid
CID 18480508
N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide
CID 58369904
(2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide
CID 177028623
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 142573981
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 46226190
6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one
CID 21155424

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide?
The IUPAC name of 2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide (CID 123178650) is 2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide.
What is the SMILES notation for 2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide?
The canonical SMILES for 2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide is CCC(C)C(NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)NCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)NC(=O)C(N)CC1C=NC2C=CC=CC12C)C(=O)NCC(N)=O.
What is the InChIKey of 2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide?
The InChIKey is RYAUMRKBPKHIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H77N13O10S/c1-6-32(2)46(50(72)57-29-42(54)65)63-45(68)31-59-48(70)37(17-8-10-24-52)61-44(67)30-58-49(71)38(62-47(69)36(53)27-33-28-56-41-20-7-9-23-51(33,41)3)21-22-43(66)55-25-11-12-26-60-75(73,74)40-19-14-15-34-35(40)16-13-18-39(34)64(4)5/h7,9,13-16,18-20,23,28,32-33,36-38,41,46,60H,6,8,10-12,17,21-22,24-27,29-31,52-53H2,1-5H3,(H2,54,65)(H,55,66)(H,57,72)(H,58,71)(H,59,70)(H,61,67)(H,62,69)(H,63,68).
What are the key properties of 2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide?
2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide has a molecular weight of 1064.32 g/mol, XLogP of -0.76, 32 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3a-methyl-3,7a-dihydroindol-3-yl)-2-aminopropanoyl]amino]-N-[2-[[6-amino-1-[[2-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide is sourced from PubChem (CID 123178650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).