(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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-carbonyl]amino]hexanoic acid

C79H104N14O27S6 — CID 118070122

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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-carbonyl]amino]hexanoic acid
SMILESCc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1C(C)(C)C(/C=C/C(=C/C=C1/N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2C1(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)nc1)=N\CCCS(=O)(=O)O
InChIInChI=1S/C79H104N14O27S6/c1-47-21-25-52-54(41-50(123(109,110)111)43-63(52)125(115,116)117)69(47)78(2,3)65(83-34-13-39-121(103,104)105)29-23-48(24-30-66-79(4,5)70-55-42-51(124(112,113)114)44-64(126(118,119)120)53(55)26-28-59(70)90(66)38-14-40-122(106,107)108)49-22-27-56(87-46-49)71(96)84-31-7-6-15-58(76(101)102)88-67(94)20-9-32-85-72(97)60-17-11-36-92(60)75(100)62-19-12-37-93(62)74(99)57(16-8-33-86-77(81)82)89-73(98)61-18-10-35-91(61)68(95)45-80/h21-30,41-44,46,57-58,60-62H,6-20,31-40,45,80H2,1-5H3,(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)(H,109,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)/b29-23+,48-24-,66-30+,83-65-/t57-,58-,60-,61-,62-/m0/s1
InChIKeyBQUYYUZTSJGALJ-XUBVRAMJSA-N
MW1874.17 g/mol
LogP3.12
Rot. Bonds40

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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-carbonyl]amino]hexanoic acid (PubChem CID 118070122) has the molecular formula C79H104N14O27S6 and a molecular weight of 1874.17 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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-carbonyl]amino]hexanoic acid
PubChem CID118070122
Molecular FormulaC79H104N14O27S6
Molecular Weight1874.17 g/mol
Exact Mass1872.55
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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-carbonyl]amino]hexanoic acid
SMILESCc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1C(C)(C)C(/C=C/C(=C/C=C1/N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2C1(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)nc1)=N\CCCS(=O)(=O)O
InChIInChI=1S/C79H104N14O27S6/c1-47-21-25-52-54(41-50(123(109,110)111)43-63(52)125(115,116)117)69(47)78(2,3)65(83-34-13-39-121(103,104)105)29-23-48(24-30-66-79(4,5)70-55-42-51(124(112,113)114)44-64(126(118,119)120)53(55)26-28-59(70)90(66)38-14-40-122(106,107)108)49-22-27-56(87-46-49)71(96)84-31-7-6-15-58(76(101)102)88-67(94)20-9-32-85-72(97)60-17-11-36-92(60)75(100)62-19-12-37-93(62)74(99)57(16-8-33-86-77(81)82)89-73(98)61-18-10-35-91(61)68(95)45-80/h21-30,41-44,46,57-58,60-62H,6-20,31-40,45,80H2,1-5H3,(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)(H,109,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)/b29-23+,48-24-,66-30+,83-65-/t57-,58-,60-,61-,62-/m0/s1
InChIKeyBQUYYUZTSJGALJ-XUBVRAMJSA-N
XLogP3.12
TPSA659.76 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds40
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001874.17
LogP ≤ 53.12
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

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'}

Analyze (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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-carbonyl]amino]hexanoic acid with MolForge

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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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-carbonyl]amino]hexanoic acid (CID 118070122) 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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-carbonyl]amino]hexanoic acid is Cc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1C(C)(C)C(/C=C/C(=C/C=C1/N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2C1(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)nc1)=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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-carbonyl]amino]hexanoic acid?
The InChIKey is BQUYYUZTSJGALJ-XUBVRAMJSA-N. The full InChI is InChI=1S/C79H104N14O27S6/c1-47-21-25-52-54(41-50(123(109,110)111)43-63(52)125(115,116)117)69(47)78(2,3)65(83-34-13-39-121(103,104)105)29-23-48(24-30-66-79(4,5)70-55-42-51(124(112,113)114)44-64(126(118,119)120)53(55)26-28-59(70)90(66)38-14-40-122(106,107)108)49-22-27-56(87-46-49)71(96)84-31-7-6-15-58(76(101)102)88-67(94)20-9-32-85-72(97)60-17-11-36-92(60)75(100)62-19-12-37-93(62)74(99)57(16-8-33-86-77(81)82)89-73(98)61-18-10-35-91(61)68(95)45-80/h21-30,41-44,46,57-58,60-62H,6-20,31-40,45,80H2,1-5H3,(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)(H,109,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)/b29-23+,48-24-,66-30+,83-65-/t57-,58-,60-,61-,62-/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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-carbonyl]amino]hexanoic acid has a molecular weight of 1874.17 g/mol, XLogP of 3.12, 40 rotatable bonds, 14 hydrogen bond donors, and 25 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-[[5-[(1E,2Z,4E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-7-methyl-7-(2-methyl-5,7-disulfonaphthalen-1-yl)-6-(3-sulfopropylimino)octa-2,4-dien-3-yl]pyridine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 118070122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).