(2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid

C50H59FN14O15 — CID 155358203

IUPAC(2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid
SMILESNC(=O)N[C@@H](Cc1ccc(NC(=O)N2CCN(C(=O)c3cc(NC(=O)Cn4cc(CCCF)nn4)cc(C(=O)N4CCN(C(=O)Nc5ccc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc5)CC4)c3)CC2)cc1)C(=O)O
InChIInChI=1S/C50H59FN14O15/c51-13-1-2-35-27-65(60-59-35)28-40(66)53-36-25-31(42(69)61-14-18-63(19-15-61)49(79)54-33-7-3-29(4-8-33)22-38(45(73)74)56-47(52)77)24-32(26-36)43(70)62-16-20-64(21-17-62)50(80)55-34-9-5-30(6-10-34)23-39(46(75)76)58-48(78)57-37(44(71)72)11-12-41(67)68/h3-10,24-27,37-39H,1-2,11-23,28H2,(H,53,66)(H,54,79)(H,55,80)(H,67,68)(H,71,72)(H,73,74)(H,75,76)(H3,52,56,77)(H2,57,58,78)/t37-,38-,39-/m0/s1
InChIKeyMPLORNZXFVDBDD-IGMOWHQGSA-N
MW1115.10 g/mol
LogP1.08
Rot. Bonds23

About (2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid (PubChem CID 155358203) has the molecular formula C50H59FN14O15 and a molecular weight of 1115.10 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid
PubChem CID155358203
Molecular FormulaC50H59FN14O15
Molecular Weight1115.10 g/mol
Exact Mass1114.43
IUPAC Name(2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid
SMILESNC(=O)N[C@@H](Cc1ccc(NC(=O)N2CCN(C(=O)c3cc(NC(=O)Cn4cc(CCCF)nn4)cc(C(=O)N4CCN(C(=O)Nc5ccc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc5)CC4)c3)CC2)cc1)C(=O)O
InChIInChI=1S/C50H59FN14O15/c51-13-1-2-35-27-65(60-59-35)28-40(66)53-36-25-31(42(69)61-14-18-63(19-15-61)49(79)54-33-7-3-29(4-8-33)22-38(45(73)74)56-47(52)77)24-32(26-36)43(70)62-16-20-64(21-17-62)50(80)55-34-9-5-30(6-10-34)23-39(46(75)76)58-48(78)57-37(44(71)72)11-12-41(67)68/h3-10,24-27,37-39H,1-2,11-23,28H2,(H,53,66)(H,54,79)(H,55,80)(H,67,68)(H,71,72)(H,73,74)(H,75,76)(H3,52,56,77)(H2,57,58,78)/t37-,38-,39-/m0/s1
InChIKeyMPLORNZXFVDBDD-IGMOWHQGSA-N
XLogP1.08
TPSA410.56 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.10
LogP ≤ 51.08
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71275649
(2S)-2-[[(1S)-1-carboxy-2-[4-[[3-[[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71511775
(2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71275726
2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 122634162
2-[[(1S)-1-carboxy-5-[[4-[3-[4-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]piperazine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperazine-1-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 122631304
2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71271568
(2S)-2-[[1-carboxy-5-[[(4S)-5-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 140909445
(2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
CID 89418135
(2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid
CID 71275573
2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
CID 122617061
3-[4-[[3-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]-5-[[4-(2-carboxyethyl)phenyl]carbamoyl]benzoyl]amino]phenyl]-2-(carbamoylamino)propanoic acid;2-(carbamoylamino)pentanedioic acid
CID 144538766
(2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid
CID 144538711

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid (CID 155358203) is (2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid is NC(=O)N[C@@H](Cc1ccc(NC(=O)N2CCN(C(=O)c3cc(NC(=O)Cn4cc(CCCF)nn4)cc(C(=O)N4CCN(C(=O)Nc5ccc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc5)CC4)c3)CC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid?
The InChIKey is MPLORNZXFVDBDD-IGMOWHQGSA-N. The full InChI is InChI=1S/C50H59FN14O15/c51-13-1-2-35-27-65(60-59-35)28-40(66)53-36-25-31(42(69)61-14-18-63(19-15-61)49(79)54-33-7-3-29(4-8-33)22-38(45(73)74)56-47(52)77)24-32(26-36)43(70)62-16-20-64(21-17-62)50(80)55-34-9-5-30(6-10-34)23-39(46(75)76)58-48(78)57-37(44(71)72)11-12-41(67)68/h3-10,24-27,37-39H,1-2,11-23,28H2,(H,53,66)(H,54,79)(H,55,80)(H,67,68)(H,71,72)(H,73,74)(H,75,76)(H3,52,56,77)(H2,57,58,78)/t37-,38-,39-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid has a molecular weight of 1115.10 g/mol, XLogP of 1.08, 23 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155358203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).