3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid

C84H130N32O14S — CID 70687792

IUPAC3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
SMILES[H]/N=C(\N)NCCC[C@@H](NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(=N\[H])NC(=O)[C@@H](CCCCN)NC(=O)c1cc(C(=O)O)ccc1C1=C2C=CC(N(C)C)C=C2Oc2cc(N(C)C)ccc21)C(N)=O
InChIInChI=1S/C84H130N32O14S/c1-115(2)51-28-31-55-65(46-51)130-66-47-52(116(3)4)29-32-56(66)69(55)54-30-27-49(78(126)127)45-57(54)71(119)109-60(18-7-8-34-85)77(125)114-84(97)105-41-11-19-58(70(86)118)108-73(121)61(21-13-37-101-80(89)90)111-75(123)63(23-15-39-103-82(93)94)113-76(124)64(24-16-40-104-83(95)96)112-74(122)62(22-14-38-102-81(91)92)110-72(120)59(20-12-36-100-79(87)88)107-68(117)26-6-5-9-35-98-43-44-106-131(128,129)67-25-10-17-50-48-99-42-33-53(50)67/h10,17,25,27-33,42,45-48,51,58-64,98,106H,5-9,11-16,18-24,26,34-41,43-44,85H2,1-4H3,(H2,86,118)(H,107,117)(H,108,121)(H,109,119)(H,110,120)(H,111,123)(H,112,122)(H,113,124)(H,126,127)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H3,97,105,114,125)/t51?,58-,59-,60-,61-,62-,63-,64-/m1/s1
InChIKeyUIWMVSPVUCYEJT-BCUHWZKVSA-N
MW1844.24 g/mol
LogP-2.94
Rot. Bonds58

About 3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid

3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid (PubChem CID 70687792) has the molecular formula C84H130N32O14S and a molecular weight of 1844.24 g/mol. Its IUPAC name is 3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
PubChem CID70687792
Molecular FormulaC84H130N32O14S
Molecular Weight1844.24 g/mol
Exact Mass1843.02
IUPAC Name3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
SMILES[H]/N=C(\N)NCCC[C@@H](NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(=N\[H])NC(=O)[C@@H](CCCCN)NC(=O)c1cc(C(=O)O)ccc1C1=C2C=CC(N(C)C)C=C2Oc2cc(N(C)C)ccc21)C(N)=O
InChIInChI=1S/C84H130N32O14S/c1-115(2)51-28-31-55-65(46-51)130-66-47-52(116(3)4)29-32-56(66)69(55)54-30-27-49(78(126)127)45-57(54)71(119)109-60(18-7-8-34-85)77(125)114-84(97)105-41-11-19-58(70(86)118)108-73(121)61(21-13-37-101-80(89)90)111-75(123)63(23-15-39-103-82(93)94)113-76(124)64(24-16-40-104-83(95)96)112-74(122)62(22-14-38-102-81(91)92)110-72(120)59(20-12-36-100-79(87)88)107-68(117)26-6-5-9-35-98-43-44-106-131(128,129)67-25-10-17-50-48-99-42-33-53(50)67/h10,17,25,27-33,42,45-48,51,58-64,98,106H,5-9,11-16,18-24,26,34-41,43-44,85H2,1-4H3,(H2,86,118)(H,107,117)(H,108,121)(H,109,119)(H,110,120)(H,111,123)(H,112,122)(H,113,124)(H,126,127)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H3,97,105,114,125)/t51?,58-,59-,60-,61-,62-,63-,64-/m1/s1
InChIKeyUIWMVSPVUCYEJT-BCUHWZKVSA-N
XLogP-2.94
TPSA771.39 Ų
H-Bond Donors30
H-Bond Acceptors24
Rotatable Bonds58
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001844.24
LogP ≤ 5-2.94
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid?
The IUPAC name of 3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid (CID 70687792) is 3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid.
What is the SMILES notation for 3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid?
The canonical SMILES for 3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid is [H]/N=C(\N)NCCC[C@@H](NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(=N\[H])NC(=O)[C@@H](CCCCN)NC(=O)c1cc(C(=O)O)ccc1C1=C2C=CC(N(C)C)C=C2Oc2cc(N(C)C)ccc21)C(N)=O.
What is the InChIKey of 3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid?
The InChIKey is UIWMVSPVUCYEJT-BCUHWZKVSA-N. The full InChI is InChI=1S/C84H130N32O14S/c1-115(2)51-28-31-55-65(46-51)130-66-47-52(116(3)4)29-32-56(66)69(55)54-30-27-49(78(126)127)45-57(54)71(119)109-60(18-7-8-34-85)77(125)114-84(97)105-41-11-19-58(70(86)118)108-73(121)61(21-13-37-101-80(89)90)111-75(123)63(23-15-39-103-82(93)94)113-76(124)64(24-16-40-104-83(95)96)112-74(122)62(22-14-38-102-81(91)92)110-72(120)59(20-12-36-100-79(87)88)107-68(117)26-6-5-9-35-98-43-44-106-131(128,129)67-25-10-17-50-48-99-42-33-53(50)67/h10,17,25,27-33,42,45-48,51,58-64,98,106H,5-9,11-16,18-24,26,34-41,43-44,85H2,1-4H3,(H2,86,118)(H,107,117)(H,108,121)(H,109,119)(H,110,120)(H,111,123)(H,112,122)(H,113,124)(H,126,127)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H3,97,105,114,125)/t51?,58-,59-,60-,61-,62-,63-,64-/m1/s1.
What are the key properties of 3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid?
3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid has a molecular weight of 1844.24 g/mol, XLogP of -2.94, 58 rotatable bonds, 30 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid is sourced from PubChem (CID 70687792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).