(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C83H94N10O16 — CID 163532578

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H]1CC(OC(=O)NCCNC(=O)OC(C)(C)C)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)C(=O)O
InChIInChI=1S/C83H94N10O16/c1-82(2,3)108-79(102)84-41-23-22-36-66(77(99)100)88-73(95)68(46-56-48-87-65-35-21-20-30-59(56)65)89-75(97)71(55-28-14-9-15-29-55)92-74(96)70-47-58(107-78(101)85-42-43-86-80(103)109-83(4,5)6)49-93(70)76(98)69(45-52-24-10-7-11-25-52)90-72(94)67(44-53-37-39-57(40-38-53)105-50-54-26-12-8-13-27-54)91-81(104)106-51-64-62-33-18-16-31-60(62)61-32-17-19-34-63(61)64/h7-21,24-35,37-40,48,58,64,66-71,87H,22-23,36,41-47,49-51H2,1-6H3,(H,84,102)(H,85,101)(H,86,103)(H,88,95)(H,89,97)(H,90,94)(H,91,104)(H,92,96)(H,99,100)/t58?,66-,67-,68+,69-,70-,71-/m0/s1
InChIKeyDUGFIRYLDFNNNS-FJVCYLNDSA-N
MW1487.72 g/mol
LogP9.99
Rot. Bonds32

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 163532578) has the molecular formula C83H94N10O16 and a molecular weight of 1487.72 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID163532578
Molecular FormulaC83H94N10O16
Molecular Weight1487.72 g/mol
Exact Mass1486.68
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H]1CC(OC(=O)NCCNC(=O)OC(C)(C)C)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)C(=O)O
InChIInChI=1S/C83H94N10O16/c1-82(2,3)108-79(102)84-41-23-22-36-66(77(99)100)88-73(95)68(46-56-48-87-65-35-21-20-30-59(56)65)89-75(97)71(55-28-14-9-15-29-55)92-74(96)70-47-58(107-78(101)85-42-43-86-80(103)109-83(4,5)6)49-93(70)76(98)69(45-52-24-10-7-11-25-52)90-72(94)67(44-53-37-39-57(40-38-53)105-50-54-26-12-8-13-27-54)91-81(104)106-51-64-62-33-18-16-31-60(62)61-32-17-19-34-63(61)64/h7-21,24-35,37-40,48,58,64,66-71,87H,22-23,36,41-47,49-51H2,1-6H3,(H,84,102)(H,85,101)(H,86,103)(H,88,95)(H,89,97)(H,90,94)(H,91,104)(H,92,96)(H,99,100)/t58?,66-,67-,68+,69-,70-,71-/m0/s1
InChIKeyDUGFIRYLDFNNNS-FJVCYLNDSA-N
XLogP9.99
TPSA352.35 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001487.72
LogP ≤ 59.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 163532578) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H]1CC(OC(=O)NCCNC(=O)OC(C)(C)C)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is DUGFIRYLDFNNNS-FJVCYLNDSA-N. The full InChI is InChI=1S/C83H94N10O16/c1-82(2,3)108-79(102)84-41-23-22-36-66(77(99)100)88-73(95)68(46-56-48-87-65-35-21-20-30-59(56)65)89-75(97)71(55-28-14-9-15-29-55)92-74(96)70-47-58(107-78(101)85-42-43-86-80(103)109-83(4,5)6)49-93(70)76(98)69(45-52-24-10-7-11-25-52)90-72(94)67(44-53-37-39-57(40-38-53)105-50-54-26-12-8-13-27-54)91-81(104)106-51-64-62-33-18-16-31-60(62)61-32-17-19-34-63(61)64/h7-21,24-35,37-40,48,58,64,66-71,87H,22-23,36,41-47,49-51H2,1-6H3,(H,84,102)(H,85,101)(H,86,103)(H,88,95)(H,89,97)(H,90,94)(H,91,104)(H,92,96)(H,99,100)/t58?,66-,67-,68+,69-,70-,71-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 1487.72 g/mol, XLogP of 9.99, 32 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 163532578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).