9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate

C51H58N6O8S — CID 54095861

IUPAC9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](C(N)=O)N(Cc2ccc(CNC(=O)OCc3ccccc3)cc2)C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C51H58N6O8S/c1-32-33(2)46(34(3)38-25-26-51(4,5)65-45(32)38)66(61,62)56-48(53)54-27-13-20-44(47(52)58)57(50(60)64-31-43-41-18-11-9-16-39(41)40-17-10-12-19-42(40)43)29-36-23-21-35(22-24-36)28-55-49(59)63-30-37-14-7-6-8-15-37/h6-12,14-19,21-24,43-44H,13,20,25-31H2,1-5H3,(H2,52,58)(H,55,59)(H3,53,54,56)/t44-/m1/s1
InChIKeyMXAVLQXVXVJHAX-USYZEHPZSA-N
MW915.13 g/mol
LogP7.82
Rot. Bonds16

About 9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate (PubChem CID 54095861) has the molecular formula C51H58N6O8S and a molecular weight of 915.13 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate
PubChem CID54095861
Molecular FormulaC51H58N6O8S
Molecular Weight915.13 g/mol
Exact Mass914.40
IUPAC Name9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](C(N)=O)N(Cc2ccc(CNC(=O)OCc3ccccc3)cc2)C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C51H58N6O8S/c1-32-33(2)46(34(3)38-25-26-51(4,5)65-45(32)38)66(61,62)56-48(53)54-27-13-20-44(47(52)58)57(50(60)64-31-43-41-18-11-9-16-39(41)40-17-10-12-19-42(40)43)29-36-23-21-35(22-24-36)28-55-49(59)63-30-37-14-7-6-8-15-37/h6-12,14-19,21-24,43-44H,13,20,25-31H2,1-5H3,(H2,52,58)(H,55,59)(H3,53,54,56)/t44-/m1/s1
InChIKeyMXAVLQXVXVJHAX-USYZEHPZSA-N
XLogP7.82
TPSA204.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.13
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate (CID 54095861) is 9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](C(N)=O)N(Cc2ccc(CNC(=O)OCc3ccccc3)cc2)C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate?
The InChIKey is MXAVLQXVXVJHAX-USYZEHPZSA-N. The full InChI is InChI=1S/C51H58N6O8S/c1-32-33(2)46(34(3)38-25-26-51(4,5)65-45(32)38)66(61,62)56-48(53)54-27-13-20-44(47(52)58)57(50(60)64-31-43-41-18-11-9-16-39(41)40-17-10-12-19-42(40)43)29-36-23-21-35(22-24-36)28-55-49(59)63-30-37-14-7-6-8-15-37/h6-12,14-19,21-24,43-44H,13,20,25-31H2,1-5H3,(H2,52,58)(H,55,59)(H3,53,54,56)/t44-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate has a molecular weight of 915.13 g/mol, XLogP of 7.82, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2R)-1-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]-N-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 54095861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).