benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate

C43H45N5O7 — CID 10723737

IUPACbenzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C43H45N5O7/c1-26(2)39(42(52)45-23-38(49)54-24-28-13-5-4-6-14-28)48-40(50)27(3)46-41(51)37(21-29-22-44-36-20-12-11-15-30(29)36)47-43(53)55-25-35-33-18-9-7-16-31(33)32-17-8-10-19-34(32)35/h4-20,22,26-27,35,37,39,44H,21,23-25H2,1-3H3,(H,45,52)(H,46,51)(H,47,53)(H,48,50)/t27-,37-,39-/m0/s1
InChIKeyIOCOMUBNNBYSKU-VIKCMMQQSA-N
MW743.86 g/mol
LogP5.12
Rot. Bonds15

About benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate

benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate (PubChem CID 10723737) has the molecular formula C43H45N5O7 and a molecular weight of 743.86 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate
PubChem CID10723737
Molecular FormulaC43H45N5O7
Molecular Weight743.86 g/mol
Exact Mass743.33
IUPAC Namebenzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C43H45N5O7/c1-26(2)39(42(52)45-23-38(49)54-24-28-13-5-4-6-14-28)48-40(50)27(3)46-41(51)37(21-29-22-44-36-20-12-11-15-30(29)36)47-43(53)55-25-35-33-18-9-7-16-31(33)32-17-8-10-19-34(32)35/h4-20,22,26-27,35,37,39,44H,21,23-25H2,1-3H3,(H,45,52)(H,46,51)(H,47,53)(H,48,50)/t27-,37-,39-/m0/s1
InChIKeyIOCOMUBNNBYSKU-VIKCMMQQSA-N
XLogP5.12
TPSA167.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.86
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate with MolForge

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Related Compounds

benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 10697324
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] acetate
CID 42630937
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 40592960
benzyl N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 92842715
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 110187506
(4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 71311538
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
methyl 3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate
CID 59725550

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate (CID 10723737) is benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate?
The InChIKey is IOCOMUBNNBYSKU-VIKCMMQQSA-N. The full InChI is InChI=1S/C43H45N5O7/c1-26(2)39(42(52)45-23-38(49)54-24-28-13-5-4-6-14-28)48-40(50)27(3)46-41(51)37(21-29-22-44-36-20-12-11-15-30(29)36)47-43(53)55-25-35-33-18-9-7-16-31(33)32-17-8-10-19-34(32)35/h4-20,22,26-27,35,37,39,44H,21,23-25H2,1-3H3,(H,45,52)(H,46,51)(H,47,53)(H,48,50)/t27-,37-,39-/m0/s1.
What are the key properties of benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate?
benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate has a molecular weight of 743.86 g/mol, XLogP of 5.12, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 10723737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).