(2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid

C63H84N12O25S4 — CID 121472280

IUPAC(2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
SMILESCc1cc(OCCCC(=O)NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=S)Nc2ccc(C[C@@H](CN(CC(=O)O)CC(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1)C(=O)O
InChIInChI=1S/C63H84N12O25S4/c1-37-24-47(25-38(2)57(37)104(98,99)72-48(62(90)91)27-67-59(87)43-13-8-40(9-14-43)10-16-44-19-15-42-6-4-20-65-58(42)68-44)100-23-5-7-51(76)64-21-22-66-60(88)49(35-102(92,93)94)70-61(89)50(36-103(95,96)97)71-63(101)69-45-17-11-41(12-18-45)26-46(75(33-55(83)84)34-56(85)86)29-73(30-52(77)78)28-39(3)74(31-53(79)80)32-54(81)82/h8-9,11-15,17-19,24-25,39,46,48-50,72H,4-7,10,16,20-23,26-36H2,1-3H3,(H,64,76)(H,65,68)(H,66,88)(H,67,87)(H,70,89)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,90,91)(H2,69,71,101)(H,92,93,94)(H,95,96,97)/t39?,46-,48-,49-,50-/m0/s1
InChIKeyRQHSHHWIUVWPSN-ZEDRAPITSA-N
MW1537.69 g/mol
LogP-1.36
Rot. Bonds45

About (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid

(2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid (PubChem CID 121472280) has the molecular formula C63H84N12O25S4 and a molecular weight of 1537.69 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
PubChem CID121472280
Molecular FormulaC63H84N12O25S4
Molecular Weight1537.69 g/mol
Exact Mass1536.46
IUPAC Name(2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
SMILESCc1cc(OCCCC(=O)NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=S)Nc2ccc(C[C@@H](CN(CC(=O)O)CC(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1)C(=O)O
InChIInChI=1S/C63H84N12O25S4/c1-37-24-47(25-38(2)57(37)104(98,99)72-48(62(90)91)27-67-59(87)43-13-8-40(9-14-43)10-16-44-19-15-42-6-4-20-65-58(42)68-44)100-23-5-7-51(76)64-21-22-66-60(88)49(35-102(92,93)94)70-61(89)50(36-103(95,96)97)71-63(101)69-45-17-11-41(12-18-45)26-46(75(33-55(83)84)34-56(85)86)29-73(30-52(77)78)28-39(3)74(31-53(79)80)32-54(81)82/h8-9,11-15,17-19,24-25,39,46,48-50,72H,4-7,10,16,20-23,26-36H2,1-3H3,(H,64,76)(H,65,68)(H,66,88)(H,67,87)(H,70,89)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,90,91)(H2,69,71,101)(H,92,93,94)(H,95,96,97)/t39?,46-,48-,49-,50-/m0/s1
InChIKeyRQHSHHWIUVWPSN-ZEDRAPITSA-N
XLogP-1.36
TPSA563.04 Ų
H-Bond Donors16
H-Bond Acceptors23
Rotatable Bonds45
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.69
LogP ≤ 5-1.36
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
CID 170232229
(2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
CID 170265940
(2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 170266377
2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 170138233
2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid
CID 159802072
methyl 2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
CID 145159648
3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
CID 170137743
methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
CID 90309830
2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid
CID 160906993
(2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 139422195
(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 91297550
3-[5-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
CID 121472291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid (CID 121472280) is (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid is Cc1cc(OCCCC(=O)NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=S)Nc2ccc(C[C@@H](CN(CC(=O)O)CC(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?
The InChIKey is RQHSHHWIUVWPSN-ZEDRAPITSA-N. The full InChI is InChI=1S/C63H84N12O25S4/c1-37-24-47(25-38(2)57(37)104(98,99)72-48(62(90)91)27-67-59(87)43-13-8-40(9-14-43)10-16-44-19-15-42-6-4-20-65-58(42)68-44)100-23-5-7-51(76)64-21-22-66-60(88)49(35-102(92,93)94)70-61(89)50(36-103(95,96)97)71-63(101)69-45-17-11-41(12-18-45)26-46(75(33-55(83)84)34-56(85)86)29-73(30-52(77)78)28-39(3)74(31-53(79)80)32-54(81)82/h8-9,11-15,17-19,24-25,39,46,48-50,72H,4-7,10,16,20-23,26-36H2,1-3H3,(H,64,76)(H,65,68)(H,66,88)(H,67,87)(H,70,89)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,90,91)(H2,69,71,101)(H,92,93,94)(H,95,96,97)/t39?,46-,48-,49-,50-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?
(2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid has a molecular weight of 1537.69 g/mol, XLogP of -1.36, 45 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[4-[(2S)-2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 121472280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).