[3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid

C40H47ClN8O4 — CID 134495527

IUPAC[3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid
SMILESCc1ccccc1C[C@H](CNCC1CCN(C(=O)CCN(CC2c3ccccc3-c3ccccc32)C(=O)O)CC1)CNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C40H47ClN8O4/c1-25-8-2-3-9-28(25)20-27(23-45-39(51)35-37(42)47-38(43)36(41)46-35)22-44-21-26-14-17-48(18-15-26)34(50)16-19-49(40(52)53)24-33-31-12-6-4-10-29(31)30-11-5-7-13-32(30)33/h2-13,26-27,33,44H,14-24H2,1H3,(H,45,51)(H,52,53)(H4,42,43,47)/t27-/m1/s1
InChIKeyQHZMULRIEVSQLD-HHHXNRCGSA-N
MW739.32 g/mol
LogP5.20
Rot. Bonds14

About [3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid

[3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid (PubChem CID 134495527) has the molecular formula C40H47ClN8O4 and a molecular weight of 739.32 g/mol. Its IUPAC name is [3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid
PubChem CID134495527
Molecular FormulaC40H47ClN8O4
Molecular Weight739.32 g/mol
Exact Mass738.34
IUPAC Name[3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid
SMILESCc1ccccc1C[C@H](CNCC1CCN(C(=O)CCN(CC2c3ccccc3-c3ccccc32)C(=O)O)CC1)CNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C40H47ClN8O4/c1-25-8-2-3-9-28(25)20-27(23-45-39(51)35-37(42)47-38(43)36(41)46-35)22-44-21-26-14-17-48(18-15-26)34(50)16-19-49(40(52)53)24-33-31-12-6-4-10-29(31)30-11-5-7-13-32(30)33/h2-13,26-27,33,44H,14-24H2,1H3,(H,45,51)(H,52,53)(H4,42,43,47)/t27-/m1/s1
InChIKeyQHZMULRIEVSQLD-HHHXNRCGSA-N
XLogP5.20
TPSA179.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.32
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The IUPAC name of [3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid (CID 134495527) is [3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid.
What is the SMILES notation for [3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The canonical SMILES for [3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid is Cc1ccccc1C[C@H](CNCC1CCN(C(=O)CCN(CC2c3ccccc3-c3ccccc32)C(=O)O)CC1)CNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of [3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The InChIKey is QHZMULRIEVSQLD-HHHXNRCGSA-N. The full InChI is InChI=1S/C40H47ClN8O4/c1-25-8-2-3-9-28(25)20-27(23-45-39(51)35-37(42)47-38(43)36(41)46-35)22-44-21-26-14-17-48(18-15-26)34(50)16-19-49(40(52)53)24-33-31-12-6-4-10-29(31)30-11-5-7-13-32(30)33/h2-13,26-27,33,44H,14-24H2,1H3,(H,45,51)(H,52,53)(H4,42,43,47)/t27-/m1/s1.
What are the key properties of [3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid?
[3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid has a molecular weight of 739.32 g/mol, XLogP of 5.20, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid is sourced from PubChem (CID 134495527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).