(2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid

C79H104N14O15S2 — CID 118070121

IUPAC(2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid
SMILESCc1ccc2ccccc2c1C(C)(C)C(/C=C/C(=C/C=C1/N(CCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C)c1ccc(C(=O)NCCCC[C@H](NC(=O)CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)CN)C(=O)O)cn1)=N\CCCS(=O)(=O)O
InChIInChI=1S/C79H104N14O15S2/c1-51-29-30-52-19-6-8-21-56(52)69(51)78(2,3)65(83-42-17-47-109(103,104)105)37-33-54(34-38-66-79(4,5)70-57-22-9-7-20-53(57)32-36-61(70)90(66)46-18-48-110(106,107)108)58-35-31-55(50-87-58)71(96)84-39-11-10-23-60(76(101)102)88-67(94)28-13-40-85-72(97)62-25-15-44-92(62)75(100)64-27-16-45-93(64)74(99)59(24-12-41-86-77(81)82)89-73(98)63-26-14-43-91(63)68(95)49-80/h6-9,19-22,29-38,50,59-60,62-64H,10-18,23-28,39-49,80H2,1-5H3,(H,84,96)(H,85,97)(H,88,94)(H,89,98)(H,101,102)(H4,81,82,86)(H,103,104,105)(H,106,107,108)/b37-33+,54-34-,66-38+,83-65-/t59-,60-,62-,63-,64-/m0/s1
InChIKeyCZUBGMSICKAGCV-DXAYENJDSA-N
MW1553.92 g/mol
LogP6.13
Rot. Bonds36

About (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid

(2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid (PubChem CID 118070121) has the molecular formula C79H104N14O15S2 and a molecular weight of 1553.92 g/mol. Its IUPAC name is (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid
PubChem CID118070121
Molecular FormulaC79H104N14O15S2
Molecular Weight1553.92 g/mol
Exact Mass1552.72
IUPAC Name(2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid
SMILESCc1ccc2ccccc2c1C(C)(C)C(/C=C/C(=C/C=C1/N(CCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C)c1ccc(C(=O)NCCCC[C@H](NC(=O)CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)CN)C(=O)O)cn1)=N\CCCS(=O)(=O)O
InChIInChI=1S/C79H104N14O15S2/c1-51-29-30-52-19-6-8-21-56(52)69(51)78(2,3)65(83-42-17-47-109(103,104)105)37-33-54(34-38-66-79(4,5)70-57-22-9-7-20-53(57)32-36-61(70)90(66)46-18-48-110(106,107)108)58-35-31-55(50-87-58)71(96)84-39-11-10-23-60(76(101)102)88-67(94)28-13-40-85-72(97)62-25-15-44-92(62)75(100)64-27-16-45-93(64)74(99)59(24-12-41-86-77(81)82)89-73(98)63-26-14-43-91(63)68(95)49-80/h6-9,19-22,29-38,50,59-60,62-64H,10-18,23-28,39-49,80H2,1-5H3,(H,84,96)(H,85,97)(H,88,94)(H,89,98)(H,101,102)(H4,81,82,86)(H,103,104,105)(H,106,107,108)/b37-33+,54-34-,66-38+,83-65-/t59-,60-,62-,63-,64-/m0/s1
InChIKeyCZUBGMSICKAGCV-DXAYENJDSA-N
XLogP6.13
TPSA442.28 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001553.92
LogP ≤ 56.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid (CID 118070121) is (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid is Cc1ccc2ccccc2c1C(C)(C)C(/C=C/C(=C/C=C1/N(CCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C)c1ccc(C(=O)NCCCC[C@H](NC(=O)CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)CN)C(=O)O)cn1)=N\CCCS(=O)(=O)O.
What is the InChIKey of (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid?
The InChIKey is CZUBGMSICKAGCV-DXAYENJDSA-N. The full InChI is InChI=1S/C79H104N14O15S2/c1-51-29-30-52-19-6-8-21-56(52)69(51)78(2,3)65(83-42-17-47-109(103,104)105)37-33-54(34-38-66-79(4,5)70-57-22-9-7-20-53(57)32-36-61(70)90(66)46-18-48-110(106,107)108)58-35-31-55(50-87-58)71(96)84-39-11-10-23-60(76(101)102)88-67(94)28-13-40-85-72(97)62-25-15-44-92(62)75(100)64-27-16-45-93(64)74(99)59(24-12-41-86-77(81)82)89-73(98)63-26-14-43-91(63)68(95)49-80/h6-9,19-22,29-38,50,59-60,62-64H,10-18,23-28,39-49,80H2,1-5H3,(H,84,96)(H,85,97)(H,88,94)(H,89,98)(H,101,102)(H4,81,82,86)(H,103,104,105)(H,106,107,108)/b37-33+,54-34-,66-38+,83-65-/t59-,60-,62-,63-,64-/m0/s1.
What are the key properties of (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid?
(2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid has a molecular weight of 1553.92 g/mol, XLogP of 6.13, 36 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,2Z,4E)-1-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methylnaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 118070121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).