9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate

C42H51N5O7 — CID 160804475

IUPAC9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate
SMILESCCN(CC)c1ccc2cc(C(=O)NCCCC[C@H](CC(=O)[C@H](CCCCN)NC(=O)OCC3c4ccccc4-c4ccccc43)C(N)=O)c(=O)oc2c1
InChIInChI=1S/C42H51N5O7/c1-3-47(4-2)29-20-19-27-23-34(41(51)54-38(27)25-29)40(50)45-22-12-10-13-28(39(44)49)24-37(48)36(18-9-11-21-43)46-42(52)53-26-35-32-16-7-5-14-30(32)31-15-6-8-17-33(31)35/h5-8,14-17,19-20,23,25,28,35-36H,3-4,9-13,18,21-22,24,26,43H2,1-2H3,(H2,44,49)(H,45,50)(H,46,52)/t28-,36+/m1/s1
InChIKeyASKWQSGVRDROAZ-OCKRADGESA-N
MW737.90 g/mol
LogP5.64
Rot. Bonds20

About 9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate

9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate (PubChem CID 160804475) has the molecular formula C42H51N5O7 and a molecular weight of 737.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate
PubChem CID160804475
Molecular FormulaC42H51N5O7
Molecular Weight737.90 g/mol
Exact Mass737.38
IUPAC Name9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate
SMILESCCN(CC)c1ccc2cc(C(=O)NCCCC[C@H](CC(=O)[C@H](CCCCN)NC(=O)OCC3c4ccccc4-c4ccccc43)C(N)=O)c(=O)oc2c1
InChIInChI=1S/C42H51N5O7/c1-3-47(4-2)29-20-19-27-23-34(41(51)54-38(27)25-29)40(50)45-22-12-10-13-28(39(44)49)24-37(48)36(18-9-11-21-43)46-42(52)53-26-35-32-16-7-5-14-30(32)31-15-6-8-17-33(31)35/h5-8,14-17,19-20,23,25,28,35-36H,3-4,9-13,18,21-22,24,26,43H2,1-2H3,(H2,44,49)(H,45,50)(H,46,52)/t28-,36+/m1/s1
InChIKeyASKWQSGVRDROAZ-OCKRADGESA-N
XLogP5.64
TPSA187.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.90
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(5R,8S)-12-amino-5-carbamoyl-8-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-7-oxododecyl]-7-(diethylamino)-2-oxochromene-3-carboxamide;(4S,7R)-4-[[(2R,5S)-2-benzyl-7-carboxy-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-7-carbamoyl-11-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-5-oxoundecanoic acid
CID 164963378
prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate
CID 58473748
6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146446961
methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate
CID 134842843
N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 123776814
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
CID 25193373
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate
CID 176902963
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
9H-fluoren-9-ylmethyl N-[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
CID 155321616
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate (CID 160804475) is 9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate is CCN(CC)c1ccc2cc(C(=O)NCCCC[C@H](CC(=O)[C@H](CCCCN)NC(=O)OCC3c4ccccc4-c4ccccc43)C(N)=O)c(=O)oc2c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate?
The InChIKey is ASKWQSGVRDROAZ-OCKRADGESA-N. The full InChI is InChI=1S/C42H51N5O7/c1-3-47(4-2)29-20-19-27-23-34(41(51)54-38(27)25-29)40(50)45-22-12-10-13-28(39(44)49)24-37(48)36(18-9-11-21-43)46-42(52)53-26-35-32-16-7-5-14-30(32)31-15-6-8-17-33(31)35/h5-8,14-17,19-20,23,25,28,35-36H,3-4,9-13,18,21-22,24,26,43H2,1-2H3,(H2,44,49)(H,45,50)(H,46,52)/t28-,36+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate has a molecular weight of 737.90 g/mol, XLogP of 5.64, 20 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-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate is sourced from PubChem (CID 160804475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).