(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C67H104N18O19 — CID 11768458

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C67H104N18O19/c1-5-40(4)57(62(100)79-49(65(103)104)31-39(2)3)80-59(97)48(33-42-17-21-44(86)22-18-42)78-61(99)51-14-10-26-85(51)64(102)46(12-8-24-73-66(69)70)76-58(96)47(32-41-15-19-43(20-16-41)74-67(71)72)77-60(98)50-13-9-25-84(50)63(101)45(11-6-7-23-68)75-52(87)34-82(36-54(90)91)29-27-81(35-53(88)89)28-30-83(37-55(92)93)38-56(94)95/h15-22,39-40,45-51,57,86H,5-14,23-38,68H2,1-4H3,(H,75,87)(H,76,96)(H,77,98)(H,78,99)(H,79,100)(H,80,97)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,103,104)(H4,69,70,73)(H4,71,72,74)/t40-,45+,46-,47-,48-,49-,50-,51-,57-/m0/s1
InChIKeyUHZFLJARTDDVFS-XRIDPODASA-N
MW1465.68 g/mol
LogP-3.42
Rot. Bonds47

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 11768458) has the molecular formula C67H104N18O19 and a molecular weight of 1465.68 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID11768458
Molecular FormulaC67H104N18O19
Molecular Weight1465.68 g/mol
Exact Mass1464.77
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C67H104N18O19/c1-5-40(4)57(62(100)79-49(65(103)104)31-39(2)3)80-59(97)48(33-42-17-21-44(86)22-18-42)78-61(99)51-14-10-26-85(51)64(102)46(12-8-24-73-66(69)70)76-58(96)47(32-41-15-19-43(20-16-41)74-67(71)72)77-60(98)50-13-9-25-84(50)63(101)45(11-6-7-23-68)75-52(87)34-82(36-54(90)91)29-27-81(35-53(88)89)28-30-83(37-55(92)93)38-56(94)95/h15-22,39-40,45-51,57,86H,5-14,23-38,68H2,1-4H3,(H,75,87)(H,76,96)(H,77,98)(H,78,99)(H,79,100)(H,80,97)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,103,104)(H4,69,70,73)(H4,71,72,74)/t40-,45+,46-,47-,48-,49-,50-,51-,57-/m0/s1
InChIKeyUHZFLJARTDDVFS-XRIDPODASA-N
XLogP-3.42
TPSA586.49 Ų
H-Bond Donors17
H-Bond Acceptors20
Rotatable Bonds47
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.68
LogP ≤ 5-3.42
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1020

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'}

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 11768458) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is UHZFLJARTDDVFS-XRIDPODASA-N. The full InChI is InChI=1S/C67H104N18O19/c1-5-40(4)57(62(100)79-49(65(103)104)31-39(2)3)80-59(97)48(33-42-17-21-44(86)22-18-42)78-61(99)51-14-10-26-85(51)64(102)46(12-8-24-73-66(69)70)76-58(96)47(32-41-15-19-43(20-16-41)74-67(71)72)77-60(98)50-13-9-25-84(50)63(101)45(11-6-7-23-68)75-52(87)34-82(36-54(90)91)29-27-81(35-53(88)89)28-30-83(37-55(92)93)38-56(94)95/h15-22,39-40,45-51,57,86H,5-14,23-38,68H2,1-4H3,(H,75,87)(H,76,96)(H,77,98)(H,78,99)(H,79,100)(H,80,97)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,103,104)(H4,69,70,73)(H4,71,72,74)/t40-,45+,46-,47-,48-,49-,50-,51-,57-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1465.68 g/mol, XLogP of -3.42, 47 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11768458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).