4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid

C30H51N9O6 — CID 123159996

IUPAC4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid
SMILESCCC(C)C1NC(=O)C2CCCN2CC(NC(=O)C(C)NC)Cc2cn(nn2)CCCCC(C(=O)NCCCC(=O)O)NC1=O
InChIInChI=1S/C30H51N9O6/c1-5-19(2)26-30(45)34-23(28(43)32-13-8-12-25(40)41)10-6-7-15-39-18-22(36-37-39)16-21(33-27(42)20(3)31-4)17-38-14-9-11-24(38)29(44)35-26/h18-21,23-24,26,31H,5-17H2,1-4H3,(H,32,43)(H,33,42)(H,34,45)(H,35,44)(H,40,41)
InChIKeyPTWNFCIRFZRDIX-UHFFFAOYSA-N
MW633.80 g/mol
LogP-0.44
Rot. Bonds10

About 4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid

4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid (PubChem CID 123159996) has the molecular formula C30H51N9O6 and a molecular weight of 633.80 g/mol. Its IUPAC name is 4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid
PubChem CID123159996
Molecular FormulaC30H51N9O6
Molecular Weight633.80 g/mol
Exact Mass633.40
IUPAC Name4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid
SMILESCCC(C)C1NC(=O)C2CCCN2CC(NC(=O)C(C)NC)Cc2cn(nn2)CCCCC(C(=O)NCCCC(=O)O)NC1=O
InChIInChI=1S/C30H51N9O6/c1-5-19(2)26-30(45)34-23(28(43)32-13-8-12-25(40)41)10-6-7-15-39-18-22(36-37-39)16-21(33-27(42)20(3)31-4)17-38-14-9-11-24(38)29(44)35-26/h18-21,23-24,26,31H,5-17H2,1-4H3,(H,32,43)(H,33,42)(H,34,45)(H,35,44)(H,40,41)
InChIKeyPTWNFCIRFZRDIX-UHFFFAOYSA-N
XLogP-0.44
TPSA199.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 5-0.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

methyl (3R,9S,12S,15S)-12-benzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,13-trioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carboxylate
CID 71576836
(3S,9S,12S,15S)-12-benzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,13-trioxo-5,11,14,19,20,21-hexazatricyclo[17.2.1.05,9]docosa-1(22),20-diene-15-carboxylic acid
CID 71578012
methyl 15-benzyl-6-[2-(methylamino)propanoylamino]-4,7,13,16-tetraoxo-3,8,14,17,23,24,25-heptazatricyclo[21.2.1.08,12]hexacosa-1(26),24-diene-18-carboxylate
CID 123298623
(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide
CID 163196440
(10S,16S,19S,22S)-N,19-dibenzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxamide
CID 71577093
(17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid
CID 71577854
(17S,20R,23S,29R)-20-benzyl-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid
CID 71577698
2-[(6S,9R,12S,15R,18R,21R,24R)-12-(2-amino-2-oxoethyl)-6-carbamoyl-21-(hydroxymethyl)-15-methyl-24-(2-methylpropanoylamino)-8,11,14,17,20,23-hexaoxo-18-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-9-yl]acetic acid
CID 170261859
3-[(3S,6S,10S,12S,15S,18S,24S,27S)-3-acetamido-27-carbamoyl-15-(2-carboxyethyl)-6-(carboxymethyl)-10-fluoro-18-[(1R)-1-hydroxyethyl]-4,7,13,16,19,22,25-heptaoxo-5,8,14,17,20,23,26,32,33,34-decazatricyclo[30.2.1.08,12]pentatriaconta-1(35),33-dien-24-yl]propanoic acid
CID 162662234
2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid
CID 123875577
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 56953881
3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid
CID 126617861

Frequently Asked Questions

What is the IUPAC name of 4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid (CID 123159996) is 4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid is CCC(C)C1NC(=O)C2CCCN2CC(NC(=O)C(C)NC)Cc2cn(nn2)CCCCC(C(=O)NCCCC(=O)O)NC1=O.
What is the InChIKey of 4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid?
The InChIKey is PTWNFCIRFZRDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N9O6/c1-5-19(2)26-30(45)34-23(28(43)32-13-8-12-25(40)41)10-6-7-15-39-18-22(36-37-39)16-21(33-27(42)20(3)31-4)17-38-14-9-11-24(38)29(44)35-26/h18-21,23-24,26,31H,5-17H2,1-4H3,(H,32,43)(H,33,42)(H,34,45)(H,35,44)(H,40,41).
What are the key properties of 4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid?
4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid has a molecular weight of 633.80 g/mol, XLogP of -0.44, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid is sourced from PubChem (CID 123159996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).