(4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid

C56H75N7O12 — CID 158733484

IUPAC(4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid
SMILESCCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21)C(C)C
InChIInChI=1S/C56H75N7O12/c1-6-50(65)47(20-13-27-58-55(57)71)60-54(70)45(37(2)3)34-40(64)26-30-74-32-31-73-29-14-22-51(66)48(23-24-53(68)69)59-52(67)25-28-63-39(33-38-15-7-12-21-49(38)63)35-61(4)62(5)56(72)75-36-46-43-18-10-8-16-41(43)42-17-9-11-19-44(42)46/h7-12,15-19,21,33,37,45-48H,6,13-14,20,22-32,34-36H2,1-5H3,(H,59,67)(H,60,70)(H,68,69)(H3,57,58,71)/t45-,47-,48-/m0/s1
InChIKeyQBKIGAGVPYFFNA-JCSDZEIPSA-N
MW1038.25 g/mol
LogP6.53
Rot. Bonds34

About (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid

(4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid (PubChem CID 158733484) has the molecular formula C56H75N7O12 and a molecular weight of 1038.25 g/mol. Its IUPAC name is (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid.

Molecular Properties

Compound Name(4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid
PubChem CID158733484
Molecular FormulaC56H75N7O12
Molecular Weight1038.25 g/mol
Exact Mass1037.55
IUPAC Name(4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid
SMILESCCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21)C(C)C
InChIInChI=1S/C56H75N7O12/c1-6-50(65)47(20-13-27-58-55(57)71)60-54(70)45(37(2)3)34-40(64)26-30-74-32-31-73-29-14-22-51(66)48(23-24-53(68)69)59-52(67)25-28-63-39(33-38-15-7-12-21-49(38)63)35-61(4)62(5)56(72)75-36-46-43-18-10-8-16-41(43)42-17-9-11-19-44(42)46/h7-12,15-19,21,33,37,45-48H,6,13-14,20,22-32,34-36H2,1-5H3,(H,59,67)(H,60,70)(H,68,69)(H3,57,58,71)/t45-,47-,48-/m0/s1
InChIKeyQBKIGAGVPYFFNA-JCSDZEIPSA-N
XLogP6.53
TPSA258.00 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.25
LogP ≤ 56.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid with MolForge

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Related Compounds

tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate
CID 158134277
9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
CID 155184062
5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid
CID 123986734
carbon dioxide;9H-fluoren-9-ylmethyl N-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-N-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethyl]carbamate
CID 158534769
tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide
CID 161065257
(2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid
CID 154501702
(2S)-2-[3-[[(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid
CID 175689285
2-[3-[[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid
CID 175745677
(2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid
CID 146536105
(4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
CID 146227904
3-[2-[2-[[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid
CID 155184093
3-[2-[2-[[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid
CID 155622115

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid?
The IUPAC name of (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid (CID 158733484) is (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid.
What is the SMILES notation for (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid?
The canonical SMILES for (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid is CCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21)C(C)C.
What is the InChIKey of (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid?
The InChIKey is QBKIGAGVPYFFNA-JCSDZEIPSA-N. The full InChI is InChI=1S/C56H75N7O12/c1-6-50(65)47(20-13-27-58-55(57)71)60-54(70)45(37(2)3)34-40(64)26-30-74-32-31-73-29-14-22-51(66)48(23-24-53(68)69)59-52(67)25-28-63-39(33-38-15-7-12-21-49(38)63)35-61(4)62(5)56(72)75-36-46-43-18-10-8-16-41(43)42-17-9-11-19-44(42)46/h7-12,15-19,21,33,37,45-48H,6,13-14,20,22-32,34-36H2,1-5H3,(H,59,67)(H,60,70)(H,68,69)(H3,57,58,71)/t45-,47-,48-/m0/s1.
What are the key properties of (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid?
(4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid has a molecular weight of 1038.25 g/mol, XLogP of 6.53, 34 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid is sourced from PubChem (CID 158733484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).