2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C65H98N11O15S-3 — CID 58232854

IUPAC2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](CC(=S)Nc1ccc(CCC(C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)cc1)CC(C)C)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C65H101N11O15S/c1-5-44(4)59(54(77)38-47(16-9-11-25-66)60(84)69-50(17-10-12-26-67)63(87)76-27-13-18-52(76)62(86)70-51(64(88)89)37-46-14-7-6-8-15-46)71-61(85)48(36-43(2)3)39-55(92)68-49-22-19-45(20-23-49)21-24-53(65(90)91)75-34-32-73(41-57(80)81)30-28-72(40-56(78)79)29-31-74(33-35-75)42-58(82)83/h6-8,14-15,19-20,22-23,43-44,47-48,50-53,59H,5,9-13,16-18,21,24-42,66-67H2,1-4H3,(H,68,92)(H,69,84)(H,70,86)(H,71,85)(H,78,79)(H,80,81)(H,82,83)(H,88,89)(H,90,91)/p-3/t44-,47+,48+,50-,51-,52-,53?,59-/m0/s1
InChIKeyWCCKVHHKCRXRBA-MAVFWAOESA-K
MW1305.63 g/mol
LogP-1.01
Rot. Bonds39

About 2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 58232854) has the molecular formula C65H98N11O15S-3 and a molecular weight of 1305.63 g/mol. Its IUPAC name is 2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Name2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID58232854
Molecular FormulaC65H98N11O15S-3
Molecular Weight1305.63 g/mol
Exact Mass1304.70
IUPAC Name2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](CC(=S)Nc1ccc(CCC(C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)cc1)CC(C)C)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C65H101N11O15S/c1-5-44(4)59(54(77)38-47(16-9-11-25-66)60(84)69-50(17-10-12-26-67)63(87)76-27-13-18-52(76)62(86)70-51(64(88)89)37-46-14-7-6-8-15-46)71-61(85)48(36-43(2)3)39-55(92)68-49-22-19-45(20-23-49)21-24-53(65(90)91)75-34-32-73(41-57(80)81)30-28-72(40-56(78)79)29-31-74(33-35-75)42-58(82)83/h6-8,14-15,19-20,22-23,43-44,47-48,50-53,59H,5,9-13,16-18,21,24-42,66-67H2,1-4H3,(H,68,92)(H,69,84)(H,70,86)(H,71,85)(H,78,79)(H,80,81)(H,82,83)(H,88,89)(H,90,91)/p-3/t44-,47+,48+,50-,51-,52-,53?,59-/m0/s1
InChIKeyWCCKVHHKCRXRBA-MAVFWAOESA-K
XLogP-1.01
TPSA396.70 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.63
LogP ≤ 5-1.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

5-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 89063483
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 56672657
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44544166
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 57382018
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 10168445
2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18307739
(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 175744629
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 73356166
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308119
4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698409
4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18293704
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 50938652

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of 2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 58232854) is 2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for 2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for 2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=S)Nc1ccc(CCC(C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)cc1)CC(C)C)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is WCCKVHHKCRXRBA-MAVFWAOESA-K. The full InChI is InChI=1S/C65H101N11O15S/c1-5-44(4)59(54(77)38-47(16-9-11-25-66)60(84)69-50(17-10-12-26-67)63(87)76-27-13-18-52(76)62(86)70-51(64(88)89)37-46-14-7-6-8-15-46)71-61(85)48(36-43(2)3)39-55(92)68-49-22-19-45(20-23-49)21-24-53(65(90)91)75-34-32-73(41-57(80)81)30-28-72(40-56(78)79)29-31-74(33-35-75)42-58(82)83/h6-8,14-15,19-20,22-23,43-44,47-48,50-53,59H,5,9-13,16-18,21,24-42,66-67H2,1-4H3,(H,68,92)(H,69,84)(H,70,86)(H,71,85)(H,78,79)(H,80,81)(H,82,83)(H,88,89)(H,90,91)/p-3/t44-,47+,48+,50-,51-,52-,53?,59-/m0/s1.
What are the key properties of 2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1305.63 g/mol, XLogP of -1.01, 39 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-[4-[[(3R)-3-[[(3S,4S,7R)-11-amino-7-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-3-methyl-5-oxoundecan-4-yl]carbamoyl]-5-methylhexanethioyl]amino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 58232854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).