(2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid

C69H100N16O23S2 — CID 167166374

About (2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid

(2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid (PubChem CID 167166374) has the molecular formula C69H100N16O23S2 and a molecular weight of 1585.78 g/mol. Its IUPAC name is (2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
• PubChem CID: 167166374
• Molecular Formula: C69H100N16O23S2
• Molecular Weight: 1585.78 g/mol
• Exact Mass: 1584.66
• IUPAC Name: (2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
• SMILES: CCCCCC(=O)N[C@H]1CSC2=C(SC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C1=O)C(=O)NC2=O
• InChI: InChI=1S/C69H100N16O23S2/c1-3-4-6-18-51(89)73-45-37-110-57-56(65(103)80-66(57)104)109-36-44(62(100)77-43(33-52(90)91)61(99)74-40(58(71)96)15-9-10-23-72-50(88)22-20-48(69(107)108)83-30-28-81(34-53(92)93)26-27-82(29-31-83)35-54(94)95)78-60(98)42(32-39-13-7-5-8-14-39)76-59(97)41(19-21-49(70)87)75-64(102)55(38(2)86)79-63(101)46-16-11-24-84(46)68(106)47-17-12-25-85(47)67(45)105/h5,7-8,13-14,38,40-48,55,86H,3-4,6,9-12,15-37H2,1-2H3,(H2,70,87)(H2,71,96)(H,72,88)(H,73,89)(H,74,99)(H,75,102)(H,76,97)(H,77,100)(H,78,98)(H,79,101)(H,90,91)(H,92,93)(H,94,95)(H,107,108)(H,80,103,104)/t38-,40+,41+,42+,43+,44+,45+,46+,47+,48-,55+/m1/s1
• InChIKey: AXZUBCNKJNHBQU-JWELHUHBSA-N
• XLogP: -5.25
• TPSA: 584.92 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.78
LogP ≤ 5	-5.25
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?

The IUPAC name of (2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid (CID 167166374) is (2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid is CCCCCC(=O)N[C@H]1CSC2=C(SC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C1=O)C(=O)NC2=O.

What is the InChIKey of (2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?

The InChIKey is AXZUBCNKJNHBQU-JWELHUHBSA-N. The full InChI is InChI=1S/C69H100N16O23S2/c1-3-4-6-18-51(89)73-45-37-110-57-56(65(103)80-66(57)104)109-36-44(62(100)77-43(33-52(90)91)61(99)74-40(58(71)96)15-9-10-23-72-50(88)22-20-48(69(107)108)83-30-28-81(34-53(92)93)26-27-82(29-31-83)35-54(94)95)78-60(98)42(32-39-13-7-5-8-14-39)76-59(97)41(19-21-49(70)87)75-64(102)55(38(2)86)79-63(101)46-16-11-24-84(46)68(106)47-17-12-25-85(47)67(45)105/h5,7-8,13-14,38,40-48,55,86H,3-4,6,9-12,15-37H2,1-2H3,(H2,70,87)(H2,71,96)(H,72,88)(H,73,89)(H,74,99)(H,75,102)(H,76,97)(H,77,100)(H,78,98)(H,79,101)(H,90,91)(H,92,93)(H,94,95)(H,107,108)(H,80,103,104)/t38-,40+,41+,42+,43+,44+,45+,46+,47+,48-,55+/m1/s1.

What are the key properties of (2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?

(2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid has a molecular weight of 1585.78 g/mol, XLogP of -5.25, 32 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(3S,9R,19R,22S,25S,28S,31S)-25-(3-amino-3-oxopropyl)-22-benzyl-9-(hexanoylamino)-28-[(1R)-1-hydroxyethyl]-2,8,13,15,21,24,27,30-octaoxo-11,17-dithia-1,7,14,20,23,26,29-heptazatetracyclo[29.3.0.03,7.012,16]tetratriacont-12(16)-ene-19-carbonyl]amino]-3-carboxypropanoyl]amino]-6-oxohexyl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 167166374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).