(2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

C52H75N11O16 — CID 46947638

About (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

(2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 46947638) has the molecular formula C52H75N11O16 and a molecular weight of 1110.23 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• PubChem CID: 46947638
• Molecular Formula: C52H75N11O16
• Molecular Weight: 1110.23 g/mol
• Exact Mass: 1109.54
• IUPAC Name: (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCCCCCCc1ccc(-c2ccccc2)cc1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@@H]1CCN=C(N)N1)C(=O)O
• InChI: InChI=1S/C52H75N11O16/c1-27(2)35(47(71)72)61-51(75)62-36(31-20-24-57-50(54)59-31)45(70)58-32(15-10-5-3-4-7-12-28-16-18-30(19-17-28)29-13-8-6-9-14-29)44(69)56-23-11-22-55-37(48(73)74)42(79-49-41(68)38(65)33(26-53)77-49)43-39(66)40(67)46(78-43)63-25-21-34(64)60-52(63)76/h6,8-9,13-14,16-19,21,25,27,31-33,35-43,46,49,55,65-68H,3-5,7,10-12,15,20,22-24,26,53H2,1-2H3,(H,56,69)(H,58,70)(H,71,72)(H,73,74)(H3,54,57,59)(H,60,64,76)(H2,61,62,75)/t31-,32-,33+,35-,36-,37-,38+,39-,40+,41+,42-,43-,46+,49-/m0/s1
• InChIKey: MYHSYVAFXMZLIB-VZDSSKAWSA-N
• XLogP: -2.32
• TPSA: 425.86 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.23
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (CID 46947638) is (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCCCCCCc1ccc(-c2ccccc2)cc1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@@H]1CCN=C(N)N1)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The InChIKey is MYHSYVAFXMZLIB-VZDSSKAWSA-N. The full InChI is InChI=1S/C52H75N11O16/c1-27(2)35(47(71)72)61-51(75)62-36(31-20-24-57-50(54)59-31)45(70)58-32(15-10-5-3-4-7-12-28-16-18-30(19-17-28)29-13-8-6-9-14-29)44(69)56-23-11-22-55-37(48(73)74)42(79-49-41(68)38(65)33(26-53)77-49)43-39(66)40(67)46(78-43)63-25-21-34(64)60-52(63)76/h6,8-9,13-14,16-19,21,25,27,31-33,35-43,46,49,55,65-68H,3-5,7,10-12,15,20,22-24,26,53H2,1-2H3,(H,56,69)(H,58,70)(H,71,72)(H,73,74)(H3,54,57,59)(H,60,64,76)(H2,61,62,75)/t31-,32-,33+,35-,36-,37-,38+,39-,40+,41+,42-,43-,46+,49-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

(2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 1110.23 g/mol, XLogP of -2.32, 29 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-1-oxo-9-(4-phenylphenyl)nonan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 46947638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).