(2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid

C56H66N12O13 — CID 146365986

IUPAC(2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(NC(=O)OCCCC)C(O)OCc3ccc4oc(C(=O)N[C@@H](CCNC(=O)CCCCc5ccc6c(n5)CCNC6)C(=O)O)nc4c3)C2)cc1
InChIInChI=1S/C56H66N12O13/c1-3-4-25-78-56(76)66-47(50(67-51(71)46-48(77-2)37-10-6-7-11-39(37)62-46)65-45(70)28-36-27-41(68-81-36)32-14-16-33(17-15-32)49(57)58)55(75)79-30-31-13-20-43-42(26-31)64-53(80-43)52(72)63-40(54(73)74)22-24-60-44(69)12-8-5-9-35-19-18-34-29-59-23-21-38(34)61-35/h6-7,10-11,13-20,26,36,40,47,50,55,59,62,75H,3-5,8-9,12,21-25,27-30H2,1-2H3,(H3,57,58)(H,60,69)(H,63,72)(H,65,70)(H,66,76)(H,67,71)(H,73,74)/t36?,40-,47?,50+,55?/m0/s1
InChIKeyVVAXSLKYCYLJQN-KZZOWNNSSA-N
MW1115.21 g/mol
LogP3.93
Rot. Bonds28

About (2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid

(2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid (PubChem CID 146365986) has the molecular formula C56H66N12O13 and a molecular weight of 1115.21 g/mol. Its IUPAC name is (2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid
PubChem CID146365986
Molecular FormulaC56H66N12O13
Molecular Weight1115.21 g/mol
Exact Mass1114.49
IUPAC Name(2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(NC(=O)OCCCC)C(O)OCc3ccc4oc(C(=O)N[C@@H](CCNC(=O)CCCCc5ccc6c(n5)CCNC6)C(=O)O)nc4c3)C2)cc1
InChIInChI=1S/C56H66N12O13/c1-3-4-25-78-56(76)66-47(50(67-51(71)46-48(77-2)37-10-6-7-11-39(37)62-46)65-45(70)28-36-27-41(68-81-36)32-14-16-33(17-15-32)49(57)58)55(75)79-30-31-13-20-43-42(26-31)64-53(80-43)52(72)63-40(54(73)74)22-24-60-44(69)12-8-5-9-35-19-18-34-29-59-23-21-38(34)61-35/h6-7,10-11,13-20,26,36,40,47,50,55,59,62,75H,3-5,8-9,12,21-25,27-30H2,1-2H3,(H3,57,58)(H,60,69)(H,63,72)(H,65,70)(H,66,76)(H,67,71)(H,73,74)/t36?,40-,47?,50+,55?/m0/s1
InChIKeyVVAXSLKYCYLJQN-KZZOWNNSSA-N
XLogP3.93
TPSA368.92 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.21
LogP ≤ 53.93
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid?
The IUPAC name of (2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid (CID 146365986) is (2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(NC(=O)OCCCC)C(O)OCc3ccc4oc(C(=O)N[C@@H](CCNC(=O)CCCCc5ccc6c(n5)CCNC6)C(=O)O)nc4c3)C2)cc1.
What is the InChIKey of (2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid?
The InChIKey is VVAXSLKYCYLJQN-KZZOWNNSSA-N. The full InChI is InChI=1S/C56H66N12O13/c1-3-4-25-78-56(76)66-47(50(67-51(71)46-48(77-2)37-10-6-7-11-39(37)62-46)65-45(70)28-36-27-41(68-81-36)32-14-16-33(17-15-32)49(57)58)55(75)79-30-31-13-20-43-42(26-31)64-53(80-43)52(72)63-40(54(73)74)22-24-60-44(69)12-8-5-9-35-19-18-34-29-59-23-21-38(34)61-35/h6-7,10-11,13-20,26,36,40,47,50,55,59,62,75H,3-5,8-9,12,21-25,27-30H2,1-2H3,(H3,57,58)(H,60,69)(H,63,72)(H,65,70)(H,66,76)(H,67,71)(H,73,74)/t36?,40-,47?,50+,55?/m0/s1.
What are the key properties of (2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid?
(2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid has a molecular weight of 1115.21 g/mol, XLogP of 3.93, 28 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[(3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-3-[(3-methoxy-1H-indole-2-carbonyl)amino]propoxy]methyl]-1,3-benzoxazole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 146365986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).