(3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid

C61H89N7O18 — CID 177024857

IUPAC(3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid
SMILESCOCCOCCOCCOCCN(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO[C@@H](CC(=O)O)C1CC1)CCOCCOCCOCCOC
InChIInChI=1S/C61H89N7O18/c1-77-26-28-81-34-36-83-32-30-79-24-22-68(23-25-80-31-33-84-37-35-82-29-27-78-2)21-11-10-18-52(67-61(76)85-43-51-49-16-8-6-14-47(49)48-15-7-9-17-50(48)51)59(74)63-40-55(69)62-42-57(71)66-53(38-45-12-4-3-5-13-45)60(75)64-41-56(70)65-44-86-54(39-58(72)73)46-19-20-46/h3-9,12-17,46,51-54H,10-11,18-44H2,1-2H3,(H,62,69)(H,63,74)(H,64,75)(H,65,70)(H,66,71)(H,67,76)(H,72,73)/t52-,53-,54-/m0/s1
InChIKeyBGWMQVNPRIVDCX-LKDKIUHVSA-N
MW1208.41 g/mol
LogP2.18
Rot. Bonds49

About (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid

(3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid (PubChem CID 177024857) has the molecular formula C61H89N7O18 and a molecular weight of 1208.41 g/mol. Its IUPAC name is (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid
PubChem CID177024857
Molecular FormulaC61H89N7O18
Molecular Weight1208.41 g/mol
Exact Mass1207.63
IUPAC Name(3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid
SMILESCOCCOCCOCCOCCN(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO[C@@H](CC(=O)O)C1CC1)CCOCCOCCOCCOC
InChIInChI=1S/C61H89N7O18/c1-77-26-28-81-34-36-83-32-30-79-24-22-68(23-25-80-31-33-84-37-35-82-29-27-78-2)21-11-10-18-52(67-61(76)85-43-51-49-16-8-6-14-47(49)48-15-7-9-17-50(48)51)59(74)63-40-55(69)62-42-57(71)66-53(38-45-12-4-3-5-13-45)60(75)64-41-56(70)65-44-86-54(39-58(72)73)46-19-20-46/h3-9,12-17,46,51-54H,10-11,18-44H2,1-2H3,(H,62,69)(H,63,74)(H,64,75)(H,65,70)(H,66,71)(H,67,76)(H,72,73)/t52-,53-,54-/m0/s1
InChIKeyBGWMQVNPRIVDCX-LKDKIUHVSA-N
XLogP2.18
TPSA307.44 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds49
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.41
LogP ≤ 52.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

(3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid
CID 177024869
(3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid
CID 177024870
2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 142536946
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid
CID 174211125
1-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylic acid
CID 156900329
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate
CID 176902963
3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
CID 175534304
(2S)-2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-2-cyclopropylacetic acid
CID 177024856
2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170589997
tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate
CID 131733680
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid (CID 177024857) is (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid is COCCOCCOCCOCCN(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO[C@@H](CC(=O)O)C1CC1)CCOCCOCCOCCOC.
What is the InChIKey of (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid?
The InChIKey is BGWMQVNPRIVDCX-LKDKIUHVSA-N. The full InChI is InChI=1S/C61H89N7O18/c1-77-26-28-81-34-36-83-32-30-79-24-22-68(23-25-80-31-33-84-37-35-82-29-27-78-2)21-11-10-18-52(67-61(76)85-43-51-49-16-8-6-14-47(49)48-15-7-9-17-50(48)51)59(74)63-40-55(69)62-42-57(71)66-53(38-45-12-4-3-5-13-45)60(75)64-41-56(70)65-44-86-54(39-58(72)73)46-19-20-46/h3-9,12-17,46,51-54H,10-11,18-44H2,1-2H3,(H,62,69)(H,63,74)(H,64,75)(H,65,70)(H,66,71)(H,67,76)(H,72,73)/t52-,53-,54-/m0/s1.
What are the key properties of (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid?
(3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid has a molecular weight of 1208.41 g/mol, XLogP of 2.18, 49 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 177024857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).