9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C41H46N4O5 — CID 10996003

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC=CC[C@H](CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC)Cc1cccc2ccccc12
InChIInChI=1S/C41H46N4O5/c1-4-13-27(22-29-16-12-15-28-14-6-7-17-30(28)29)24-43-39(47)36(23-37(42)46)44-40(48)38(26(3)5-2)45-41(49)50-25-35-33-20-10-8-18-31(33)32-19-9-11-21-34(32)35/h4,6-12,14-21,26-27,35-36,38H,1,5,13,22-25H2,2-3H3,(H2,42,46)(H,43,47)(H,44,48)(H,45,49)/t26?,27-,36-,38-/m0/s1
InChIKeyJICBYNCOTGASKA-KJDDDGPDSA-N
MW674.84 g/mol
LogP6.00
Rot. Bonds16

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10996003) has the molecular formula C41H46N4O5 and a molecular weight of 674.84 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10996003
Molecular FormulaC41H46N4O5
Molecular Weight674.84 g/mol
Exact Mass674.35
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC=CC[C@H](CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC)Cc1cccc2ccccc12
InChIInChI=1S/C41H46N4O5/c1-4-13-27(22-29-16-12-15-28-14-6-7-17-30(28)29)24-43-39(47)36(23-37(42)46)44-40(48)38(26(3)5-2)45-41(49)50-25-35-33-20-10-8-18-31(33)32-19-9-11-21-34(32)35/h4,6-12,14-21,26-27,35-36,38H,1,5,13,22-25H2,2-3H3,(H2,42,46)(H,43,47)(H,44,48)(H,45,49)/t26?,27-,36-,38-/m0/s1
InChIKeyJICBYNCOTGASKA-KJDDDGPDSA-N
XLogP6.00
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-2-[(1-aminocyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide
CID 11363270
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
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
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S,3S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxopentanoic acid
CID 102324396
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 10996003) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is C=CC[C@H](CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC)Cc1cccc2ccccc12.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JICBYNCOTGASKA-KJDDDGPDSA-N. The full InChI is InChI=1S/C41H46N4O5/c1-4-13-27(22-29-16-12-15-28-14-6-7-17-30(28)29)24-43-39(47)36(23-37(42)46)44-40(48)38(26(3)5-2)45-41(49)50-25-35-33-20-10-8-18-31(33)32-19-9-11-21-34(32)35/h4,6-12,14-21,26-27,35-36,38H,1,5,13,22-25H2,2-3H3,(H2,42,46)(H,43,47)(H,44,48)(H,45,49)/t26?,27-,36-,38-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 674.84 g/mol, XLogP of 6.00, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10996003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).