(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

C33H43N5O8 — CID 99936347

IUPAC(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)O
InChIInChI=1S/C33H43N5O8/c1-18(2)15-26(32(43)44)37-30(41)25(13-14-27(34)39)36-28(40)16-35-31(42)29(19(3)4)38-33(45)46-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,18-19,24-26,29H,13-17H2,1-4H3,(H2,34,39)(H,35,42)(H,36,40)(H,37,41)(H,38,45)(H,43,44)/t25-,26-,29-/m0/s1
InChIKeyUJGONYDKKYTFPA-ZEZDXWPOSA-N
MW637.73 g/mol
LogP2.03
Rot. Bonds16

About (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (PubChem CID 99936347) has the molecular formula C33H43N5O8 and a molecular weight of 637.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
PubChem CID99936347
Molecular FormulaC33H43N5O8
Molecular Weight637.73 g/mol
Exact Mass637.31
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)O
InChIInChI=1S/C33H43N5O8/c1-18(2)15-26(32(43)44)37-30(41)25(13-14-27(34)39)36-28(40)16-35-31(42)29(19(3)4)38-33(45)46-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,18-19,24-26,29H,13-17H2,1-4H3,(H2,34,39)(H,35,42)(H,36,40)(H,37,41)(H,38,45)(H,43,44)/t25-,26-,29-/m0/s1
InChIKeyUJGONYDKKYTFPA-ZEZDXWPOSA-N
XLogP2.03
TPSA206.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 22078199
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid
CID 11309278
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid
CID 165456603
[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate
CID 170745511
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18235493
(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoyl]amino]-4-methylpentanoic acid
CID 102372045
5-[[2-(ethylamino)-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 165488870
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (CID 99936347) is (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is UJGONYDKKYTFPA-ZEZDXWPOSA-N. The full InChI is InChI=1S/C33H43N5O8/c1-18(2)15-26(32(43)44)37-30(41)25(13-14-27(34)39)36-28(40)16-35-31(42)29(19(3)4)38-33(45)46-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,18-19,24-26,29H,13-17H2,1-4H3,(H2,34,39)(H,35,42)(H,36,40)(H,37,41)(H,38,45)(H,43,44)/t25-,26-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 637.73 g/mol, XLogP of 2.03, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 99936347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).