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

C97H117N11O21 — CID 164963378

IUPACN-[(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
SMILESCCN(CC)c1ccc2cc(C(=O)NCCCCC(CC(=O)[C@H](CCCCN)NC(=O)c3cc4ccc(N(CC)CC)cc4oc3=O)C(N)=O)c(=O)oc2c1.CCN(CC)c1ccc2cc(C(=O)NCCCC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)[C@H](CCC(=O)O)NC(=O)OCC3c4ccccc4-c4ccccc43)Cc3ccccc3)C(N)=O)c(=O)oc2c1
InChIInChI=1S/C56H63N5O13.C41H54N6O8/c1-3-61(4-2)38-22-21-35-29-43(55(71)74-49(35)32-38)54(70)58-27-13-12-16-36(52(57)68)30-47(62)45(23-25-50(64)65)59-53(69)37(28-34-14-6-5-7-15-34)31-48(63)46(24-26-51(66)67)60-56(72)73-33-44-41-19-10-8-17-39(41)40-18-9-11-20-42(40)44;1-5-46(6-2)29-17-15-26-21-31(40(52)54-35(26)24-29)38(50)44-20-12-10-13-28(37(43)49)23-34(48)33(14-9-11-19-42)45-39(51)32-22-27-16-18-30(47(7-3)8-4)25-36(27)55-41(32)53/h5-11,14-15,17-22,29,32,36-37,44-46H,3-4,12-13,16,23-28,30-31,33H2,1-2H3,(H2,57,68)(H,58,70)(H,59,69)(H,60,72)(H,64,65)(H,66,67);15-18,21-22,24-25,28,33H,5-14,19-20,23,42H2,1-4H3,(H2,43,49)(H,44,50)(H,45,51)/t36-,37-,45+,46+;28?,33-/m10/s1
InChIKeyCDFUIIBRGBRCLY-ORSBPDKISA-N
MW1773.06 g/mol
LogP11.02
Rot. Bonds51

About 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

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 (PubChem CID 164963378) has the molecular formula C97H117N11O21 and a molecular weight of 1773.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID164963378
Molecular FormulaC97H117N11O21
Molecular Weight1773.06 g/mol
Exact Mass1771.84
IUPAC NameN-[(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
SMILESCCN(CC)c1ccc2cc(C(=O)NCCCCC(CC(=O)[C@H](CCCCN)NC(=O)c3cc4ccc(N(CC)CC)cc4oc3=O)C(N)=O)c(=O)oc2c1.CCN(CC)c1ccc2cc(C(=O)NCCCC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)[C@H](CCC(=O)O)NC(=O)OCC3c4ccccc4-c4ccccc43)Cc3ccccc3)C(N)=O)c(=O)oc2c1
InChIInChI=1S/C56H63N5O13.C41H54N6O8/c1-3-61(4-2)38-22-21-35-29-43(55(71)74-49(35)32-38)54(70)58-27-13-12-16-36(52(57)68)30-47(62)45(23-25-50(64)65)59-53(69)37(28-34-14-6-5-7-15-34)31-48(63)46(24-26-51(66)67)60-56(72)73-33-44-41-19-10-8-17-39(41)40-18-9-11-20-42(40)44;1-5-46(6-2)29-17-15-26-21-31(40(52)54-35(26)24-29)38(50)44-20-12-10-13-28(37(43)49)23-34(48)33(14-9-11-19-42)45-39(51)32-22-27-16-18-30(47(7-3)8-4)25-36(27)55-41(32)53/h5-11,14-15,17-22,29,32,36-37,44-46H,3-4,12-13,16,23-28,30-31,33H2,1-2H3,(H2,57,68)(H,58,70)(H,59,69)(H,60,72)(H,64,65)(H,66,67);15-18,21-22,24-25,28,33H,5-14,19-20,23,42H2,1-4H3,(H2,43,49)(H,44,50)(H,45,51)/t36-,37-,45+,46+;28?,33-/m10/s1
InChIKeyCDFUIIBRGBRCLY-ORSBPDKISA-N
XLogP11.02
TPSA493.09 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds51
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001773.06
LogP ≤ 511.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 10974792
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
9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 163737843
(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 42624999
(2R,5S)-5-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxo-6-phenylhexanoic acid
CID 158609147
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 175785725
4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid
CID 90670491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)c1ccc2cc(C(=O)NCCCCC(CC(=O)[C@H](CCCCN)NC(=O)c3cc4ccc(N(CC)CC)cc4oc3=O)C(N)=O)c(=O)oc2c1.CCN(CC)c1ccc2cc(C(=O)NCCCC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)[C@H](CCC(=O)O)NC(=O)OCC3c4ccccc4-c4ccccc43)Cc3ccccc3)C(N)=O)c(=O)oc2c1.
What is the InChIKey of 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?
The InChIKey is CDFUIIBRGBRCLY-ORSBPDKISA-N. The full InChI is InChI=1S/C56H63N5O13.C41H54N6O8/c1-3-61(4-2)38-22-21-35-29-43(55(71)74-49(35)32-38)54(70)58-27-13-12-16-36(52(57)68)30-47(62)45(23-25-50(64)65)59-53(69)37(28-34-14-6-5-7-15-34)31-48(63)46(24-26-51(66)67)60-56(72)73-33-44-41-19-10-8-17-39(41)40-18-9-11-20-42(40)44;1-5-46(6-2)29-17-15-26-21-31(40(52)54-35(26)24-29)38(50)44-20-12-10-13-28(37(43)49)23-34(48)33(14-9-11-19-42)45-39(51)32-22-27-16-18-30(47(7-3)8-4)25-36(27)55-41(32)53/h5-11,14-15,17-22,29,32,36-37,44-46H,3-4,12-13,16,23-28,30-31,33H2,1-2H3,(H2,57,68)(H,58,70)(H,59,69)(H,60,72)(H,64,65)(H,66,67);15-18,21-22,24-25,28,33H,5-14,19-20,23,42H2,1-4H3,(H2,43,49)(H,44,50)(H,45,51)/t36-,37-,45+,46+;28?,33-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 1773.06 g/mol, XLogP of 11.02, 51 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164963378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).