(2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide

C70H90N6O8 — CID 11693794

About (2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide

(2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide (PubChem CID 11693794) has the molecular formula C70H90N6O8 and a molecular weight of 1143.52 g/mol. Its IUPAC name is (2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 11693794
• Molecular Formula: C70H90N6O8
• Molecular Weight: 1143.52 g/mol
• Exact Mass: 1142.68
• IUPAC Name: (2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCN)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCN)C2
• InChI: InChI=1S/C70H90N6O8/c1-67(2,3)53-33-45-29-49-37-55(69(7,8)9)39-51(63(49)83-41-59(77)75-57(65(81)73-25-23-71)27-43-19-15-13-16-20-43)31-47-35-54(68(4,5)6)36-48(62(47)80)32-52-40-56(70(10,11)12)38-50(30-46(34-53)61(45)79)64(52)84-42-60(78)76-58(66(82)74-26-24-72)28-44-21-17-14-18-22-44/h13-22,33-40,57-58,79-80H,23-32,41-42,71-72H2,1-12H3,(H,73,81)(H,74,82)(H,75,77)(H,76,78)/t57-,58-/m0/s1
• InChIKey: SABSWLDZXFSTOO-YQOHNZFASA-N
• XLogP: 9.33
• TPSA: 227.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.52
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide (CID 11693794) is (2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCN)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCN)C2.

What is the InChIKey of (2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide?

The InChIKey is SABSWLDZXFSTOO-YQOHNZFASA-N. The full InChI is InChI=1S/C70H90N6O8/c1-67(2,3)53-33-45-29-49-37-55(69(7,8)9)39-51(63(49)83-41-59(77)75-57(65(81)73-25-23-71)27-43-19-15-13-16-20-43)31-47-35-54(68(4,5)6)36-48(62(47)80)32-52-40-56(70(10,11)12)38-50(30-46(34-53)61(45)79)64(52)84-42-60(78)76-58(66(82)74-26-24-72)28-44-21-17-14-18-22-44/h13-22,33-40,57-58,79-80H,23-32,41-42,71-72H2,1-12H3,(H,73,81)(H,74,82)(H,75,77)(H,76,78)/t57-,58-/m0/s1.

What are the key properties of (2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide?

(2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide has a molecular weight of 1143.52 g/mol, XLogP of 9.33, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-aminoethyl)-2-[[2-[[27-[2-[[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 11693794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).