2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid

C71H102N24O21S2 — CID 155022351

About 2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid

2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid (PubChem CID 155022351) has the molecular formula C71H102N24O21S2 and a molecular weight of 1691.88 g/mol. Its IUPAC name is 2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid
• PubChem CID: 155022351
• Molecular Formula: C71H102N24O21S2
• Molecular Weight: 1691.88 g/mol
• Exact Mass: 1690.71
• IUPAC Name: 2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H](CS)NC(=O)CN)Cc2cn(nn2)CCC[C@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CS)NC1=O
• InChI: InChI=1S/C71H102N24O21S2/c1-35(96)57-67(113)88-49(28-55(100)101)69(115)95-24-8-14-52(95)66(112)84-43(11-5-21-77-70(74)75)60(106)89-51(34-118)65(111)82-42(12-6-22-78-71(76)116)58(104)85-46(26-37-30-79-41-10-4-3-9-40(37)41)62(108)83-45(19-20-53(73)98)61(107)81-44(59(105)87-48(68(114)93(2)32-56(102)103)25-36-15-17-39(97)18-16-36)13-7-23-94-31-38(91-92-94)27-47(63(109)90-57)86-64(110)50(33-117)80-54(99)29-72/h3-4,9-10,15-18,30-31,35,42-52,57,79,96-97,117-118H,5-8,11-14,19-29,32-34,72H2,1-2H3,(H2,73,98)(H,80,99)(H,81,107)(H,82,111)(H,83,108)(H,84,112)(H,85,104)(H,86,110)(H,87,105)(H,88,113)(H,89,106)(H,90,109)(H,100,101)(H,102,103)(H4,74,75,77)(H3,76,78,116)/t35-,42+,43+,44+,45+,46-,47-,48+,49+,50+,51-,52-,57-/m0/s1
• InChIKey: CKUCDZGCLKJGQV-VHVFTPDHSA-N
• XLogP: -8.20
• TPSA: 708.41 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.88
LogP ≤ 5	-8.20
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid (CID 155022351) is 2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid is [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H](CS)NC(=O)CN)Cc2cn(nn2)CCC[C@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CS)NC1=O.

What is the InChIKey of 2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid?

The InChIKey is CKUCDZGCLKJGQV-VHVFTPDHSA-N. The full InChI is InChI=1S/C71H102N24O21S2/c1-35(96)57-67(113)88-49(28-55(100)101)69(115)95-24-8-14-52(95)66(112)84-43(11-5-21-77-70(74)75)60(106)89-51(34-118)65(111)82-42(12-6-22-78-71(76)116)58(104)85-46(26-37-30-79-41-10-4-3-9-40(37)41)62(108)83-45(19-20-53(73)98)61(107)81-44(59(105)87-48(68(114)93(2)32-56(102)103)25-36-15-17-39(97)18-16-36)13-7-23-94-31-38(91-92-94)27-47(63(109)90-57)86-64(110)50(33-117)80-54(99)29-72/h3-4,9-10,15-18,30-31,35,42-52,57,79,96-97,117-118H,5-8,11-14,19-29,32-34,72H2,1-2H3,(H2,73,98)(H,80,99)(H,81,107)(H,82,111)(H,83,108)(H,84,112)(H,85,104)(H,86,110)(H,87,105)(H,88,113)(H,89,106)(H,90,109)(H,100,101)(H,102,103)(H4,74,75,77)(H3,76,78,116)/t35-,42+,43+,44+,45+,46-,47-,48+,49+,50+,51-,52-,57-/m0/s1.

What are the key properties of 2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid?

2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid has a molecular weight of 1691.88 g/mol, XLogP of -8.20, 29 rotatable bonds, 25 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9R,15S,18R,21R,24R,27S,30R,33R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18-(3-carbamimidamidopropyl)-24-[3-(carbamoylamino)propyl]-33-[[(2R)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid is sourced from PubChem (CID 155022351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).