3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid

C63H96FN13O15 — CID 45270621

IUPAC3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid
SMILESCC[C@@](C)(CC(=O)N[C@H](CC(=O)O)CC(=O)NC(C)(C)CC(=O)NC(CC(=O)N[C@@H](CCN)CC(=O)NC(C)(C)CC(=O)N[C@H](CC(=O)NC(CC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)Cc1cccc(F)c1)NC(=O)CC(C)(C)NC(=O)C[C@@H](N)CCN
InChIInChI=1S/C63H96FN13O15/c1-9-63(8,77-56(86)34-62(6,7)74-50(80)24-40(67)17-19-65)35-55(85)73-44(29-57(87)88)28-52(82)76-61(4,5)32-53(83)71-42(22-37-13-12-14-39(64)21-37)26-48(78)69-41(18-20-66)25-51(81)75-60(2,3)33-54(84)72-43(23-38-36-68-47-16-11-10-15-46(38)47)27-49(79)70-45(30-58(89)90)31-59(91)92/h10-16,21,36,40-45,68H,9,17-20,22-35,65-67H2,1-8H3,(H,69,78)(H,70,79)(H,71,83)(H,72,84)(H,73,85)(H,74,80)(H,75,81)(H,76,82)(H,77,86)(H,87,88)(H,89,90)(H,91,92)/t40-,41-,42?,43-,44-,63-/m0/s1
InChIKeyMPPGIJRDXSSBQL-GKCHTUMOSA-N
MW1294.53 g/mol
LogP1.45
Rot. Bonds42

About 3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid

3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid (PubChem CID 45270621) has the molecular formula C63H96FN13O15 and a molecular weight of 1294.53 g/mol. Its IUPAC name is 3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid
PubChem CID45270621
Molecular FormulaC63H96FN13O15
Molecular Weight1294.53 g/mol
Exact Mass1293.71
IUPAC Name3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid
SMILESCC[C@@](C)(CC(=O)N[C@H](CC(=O)O)CC(=O)NC(C)(C)CC(=O)NC(CC(=O)N[C@@H](CCN)CC(=O)NC(C)(C)CC(=O)N[C@H](CC(=O)NC(CC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)Cc1cccc(F)c1)NC(=O)CC(C)(C)NC(=O)C[C@@H](N)CCN
InChIInChI=1S/C63H96FN13O15/c1-9-63(8,77-56(86)34-62(6,7)74-50(80)24-40(67)17-19-65)35-55(85)73-44(29-57(87)88)28-52(82)76-61(4,5)32-53(83)71-42(22-37-13-12-14-39(64)21-37)26-48(78)69-41(18-20-66)25-51(81)75-60(2,3)33-54(84)72-43(23-38-36-68-47-16-11-10-15-46(38)47)27-49(79)70-45(30-58(89)90)31-59(91)92/h10-16,21,36,40-45,68H,9,17-20,22-35,65-67H2,1-8H3,(H,69,78)(H,70,79)(H,71,83)(H,72,84)(H,73,85)(H,74,80)(H,75,81)(H,76,82)(H,77,86)(H,87,88)(H,89,90)(H,91,92)/t40-,41-,42?,43-,44-,63-/m0/s1
InChIKeyMPPGIJRDXSSBQL-GKCHTUMOSA-N
XLogP1.45
TPSA467.65 Ų
H-Bond Donors16
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.53
LogP ≤ 51.45
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1015

Analyze 3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid
CID 45270620
(3S)-3-[[(3S)-3-[[(3R)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3R)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[3-[[(3S)-3,6-diaminohexanoyl]amino]propanoylamino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid
CID 88909369
(3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid
CID 44582357
(3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 70199036
(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 23630520
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
(2S)-2-amino-N-(1-hydroxy-2-methylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 64550351
3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid
CID 64673297
2-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)acetyl]acetohydrazide
CID 31772931
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 138538904
(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide
CID 119956154

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid?
The IUPAC name of 3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid (CID 45270621) is 3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid.
What is the SMILES notation for 3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid?
The canonical SMILES for 3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid is CC[C@@](C)(CC(=O)N[C@H](CC(=O)O)CC(=O)NC(C)(C)CC(=O)NC(CC(=O)N[C@@H](CCN)CC(=O)NC(C)(C)CC(=O)N[C@H](CC(=O)NC(CC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)Cc1cccc(F)c1)NC(=O)CC(C)(C)NC(=O)C[C@@H](N)CCN.
What is the InChIKey of 3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid?
The InChIKey is MPPGIJRDXSSBQL-GKCHTUMOSA-N. The full InChI is InChI=1S/C63H96FN13O15/c1-9-63(8,77-56(86)34-62(6,7)74-50(80)24-40(67)17-19-65)35-55(85)73-44(29-57(87)88)28-52(82)76-61(4,5)32-53(83)71-42(22-37-13-12-14-39(64)21-37)26-48(78)69-41(18-20-66)25-51(81)75-60(2,3)33-54(84)72-43(23-38-36-68-47-16-11-10-15-46(38)47)27-49(79)70-45(30-58(89)90)31-59(91)92/h10-16,21,36,40-45,68H,9,17-20,22-35,65-67H2,1-8H3,(H,69,78)(H,70,79)(H,71,83)(H,72,84)(H,73,85)(H,74,80)(H,75,81)(H,76,82)(H,77,86)(H,87,88)(H,89,90)(H,91,92)/t40-,41-,42?,43-,44-,63-/m0/s1.
What are the key properties of 3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid?
3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid has a molecular weight of 1294.53 g/mol, XLogP of 1.45, 42 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 45270621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).