(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

C40H63N6O6Y- — CID 58709652

IUPAC(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
SMILESCCCC(=O)N[C@H](CCC(=O)N[C@@H](C)CCC(=O)N[C@H](CCC(=O)N[C@@H](C)CCC(=O)N[C@H](C[C-]=O)C(C)C)Cc1c[nH]c2ccccc12)C(C)C.[Y]
InChIInChI=1S/C40H63N6O6.Y/c1-8-11-36(48)45-33(26(2)3)17-21-38(50)43-28(6)14-18-39(51)44-31(24-30-25-41-35-13-10-9-12-32(30)35)16-20-37(49)42-29(7)15-19-40(52)46-34(22-23-47)27(4)5;/h9-10,12-13,25-29,31,33-34,41H,8,11,14-22,24H2,1-7H3,(H,42,49)(H,43,50)(H,44,51)(H,45,48)(H,46,52);/q-1;/t28-,29-,31+,33+,34+;/m0./s1
InChIKeyVSDLRXWWJQTARE-LIBWKMPISA-N
MW812.89 g/mol
LogP4.90
Rot. Bonds25

About (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

(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 (PubChem CID 58709652) has the molecular formula C40H63N6O6Y- and a molecular weight of 812.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58709652
Molecular FormulaC40H63N6O6Y-
Molecular Weight812.89 g/mol
Exact Mass812.39
IUPAC Name(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
SMILESCCCC(=O)N[C@H](CCC(=O)N[C@@H](C)CCC(=O)N[C@H](CCC(=O)N[C@@H](C)CCC(=O)N[C@H](C[C-]=O)C(C)C)Cc1c[nH]c2ccccc12)C(C)C.[Y]
InChIInChI=1S/C40H63N6O6.Y/c1-8-11-36(48)45-33(26(2)3)17-21-38(50)43-28(6)14-18-39(51)44-31(24-30-25-41-35-13-10-9-12-32(30)35)16-20-37(49)42-29(7)15-19-40(52)46-34(22-23-47)27(4)5;/h9-10,12-13,25-29,31,33-34,41H,8,11,14-22,24H2,1-7H3,(H,42,49)(H,43,50)(H,44,51)(H,45,48)(H,46,52);/q-1;/t28-,29-,31+,33+,34+;/m0./s1
InChIKeyVSDLRXWWJQTARE-LIBWKMPISA-N
XLogP4.90
TPSA178.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.89
LogP ≤ 54.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide
CID 58709644
N-[1-(1H-indol-3-yl)propan-2-yl]butanamide
CID 5022905
(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
N-[(2R)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]butanamide
CID 102399250
(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
(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
2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 582689
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(1H-indol-3-yl)propanoate
CID 40651024
N-[1-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 142880124
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
2-chloro-N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 1162947
[2-[[(2S)-1-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 6929476

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(=O)N[C@H](CCC(=O)N[C@@H](C)CCC(=O)N[C@H](CCC(=O)N[C@@H](C)CCC(=O)N[C@H](C[C-]=O)C(C)C)Cc1c[nH]c2ccccc12)C(C)C.[Y].
What is the InChIKey of (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?
The InChIKey is VSDLRXWWJQTARE-LIBWKMPISA-N. The full InChI is InChI=1S/C40H63N6O6.Y/c1-8-11-36(48)45-33(26(2)3)17-21-38(50)43-28(6)14-18-39(51)44-31(24-30-25-41-35-13-10-9-12-32(30)35)16-20-37(49)42-29(7)15-19-40(52)46-34(22-23-47)27(4)5;/h9-10,12-13,25-29,31,33-34,41H,8,11,14-22,24H2,1-7H3,(H,42,49)(H,43,50)(H,44,51)(H,45,48)(H,46,52);/q-1;/t28-,29-,31+,33+,34+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 812.89 g/mol, XLogP of 4.90, 25 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58709652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).